HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_uncorrected&page=10233",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_uncorrected&page=10231",
"results": [
{
"id": "mp-18352",
"created_at": "2022-09-04T14:47:01.958375Z",
"structure_string": "Hf4 Te12 O32\n1.0\n-5.760181 5.760181 5.760181\n5.760181 -5.760181 5.760181\n5.760181 5.760181 -5.760181\nHf Te O\n4 12 32\ndirect\n0.000000 0.500000 0.000000 Hf\n0.500000 0.500000 0.500000 Hf\n0.000000 0.000000 0.500000 Hf\n0.500000 0.000000 0.000000 Hf\n0.949118 0.750000 0.699118 Te\n0.250000 0.800882 0.550882 Te\n0.699118 0.949118 0.750000 Te\n0.750000 0.699118 0.949118 Te\n0.800882 0.550882 0.250000 Te\n0.550882 0.250000 0.800882 Te\n0.050882 0.250000 0.300882 Te\n0.750000 0.199118 0.449118 Te\n0.300882 0.050882 0.250000 Te\n0.250000 0.300882 0.050882 Te\n0.199118 0.449118 0.750000 Te\n0.449118 0.750000 0.199118 Te\n0.666250 0.500000 0.000000 O\n0.833750 0.833750 0.833750 O\n0.000000 0.666250 0.500000 O\n0.500000 0.000000 0.666250 O\n0.333750 0.500000 0.000000 O\n0.166250 0.166250 0.166250 O\n0.000000 0.333750 0.500000 O\n0.500000 0.000000 0.333750 O\n0.158551 0.234598 0.703081 O\n0.031518 0.455470 0.796919 O\n0.341449 0.044530 0.076047 O\n0.796919 0.031518 0.455470 O\n0.234598 0.703081 0.158551 O\n0.265402 0.423953 0.468482 O\n0.423953 0.468482 0.265402 O\n0.455470 0.796919 0.031518 O\n0.531518 0.734598 0.576047 O\n0.296919 0.841449 0.765402 O\n0.955470 0.923953 0.658551 O\n0.923953 0.658551 0.955470 O\n0.544530 0.203081 0.968482 O\n0.576047 0.531518 0.734598 O\n0.734598 0.576047 0.531518 O\n0.765402 0.296919 0.841449 O\n0.203081 0.968482 0.544530 O\n0.658551 0.955470 0.923953 O\n0.968482 0.544530 0.203081 O\n0.841449 0.765402 0.296919 O\n0.468482 0.265402 0.423953 O\n0.703081 0.158551 0.234598 O\n0.044530 0.076047 0.341449 O\n0.076047 0.341449 0.044530 O\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Hf",
"Te",
"O"
],
"chemical_system": "Hf-O-Te",
"density": 5.988797937024785,
"density_atomic": 0.06278745141620502,
"volume": 764.4839680116642,
"volume_molar": 9.59131263360329,
"formula_full": "Hf4 Te12 O32",
"formula_reduced": "HfTe3O8",
"formula_anonymous": "AB3C8",
"energy": -338.90274809,
"energy_per_atom": -7.060473918541667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -316.91874809,
"band_gap": 3.8426,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005941,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:52.871000Z",
"spacegroup": 206
},
{
"id": "mp-569533",
"created_at": "2022-09-04T14:41:16.706160Z",
"structure_string": "Hg4 H40 C12 I12 N4\n1.0\n15.956836 0.000000 0.000000\n0.000000 8.916357 0.000000\n0.000000 0.072352 9.293813\nHg H C I N\n4 40 12 12 4\ndirect\n0.216445 0.820516 0.757720 Hg\n0.716445 0.679484 0.242280 Hg\n0.783555 0.179484 0.242280 Hg\n0.283555 0.320516 0.757720 Hg\n0.597756 0.894653 0.914337 H\n0.504424 0.963380 0.828419 H\n0.101273 0.544470 0.270362 H\n0.601273 0.955530 0.729638 H\n0.898727 0.455530 0.729638 H\n0.024651 0.131559 0.602719 H\n0.097756 0.605347 0.085663 H\n0.495576 0.036620 0.171581 H\n0.004558 0.802408 0.156356 H\n0.398727 0.044470 0.270362 H\n0.601339 0.537858 0.721526 H\n0.004424 0.536620 0.171581 H\n0.966683 0.293085 0.541982 H\n0.402244 0.105347 0.085663 H\n0.902244 0.394653 0.914337 H\n0.995442 0.197592 0.843644 H\n0.652923 0.650249 0.854536 H\n0.347077 0.349751 0.145464 H\n0.562662 0.183870 0.358045 H\n0.340543 0.298338 0.332630 H\n0.840543 0.201662 0.667370 H\n0.466683 0.206915 0.458018 H\n0.847077 0.150249 0.854536 H\n0.152923 0.849751 0.145464 H\n0.101339 0.962142 0.278474 H\n0.659457 0.701662 0.667370 H\n0.398661 0.462142 0.278474 H\n0.937338 0.683870 0.358045 H\n0.898661 0.037858 0.721526 H\n0.504558 0.697592 0.843644 H\n0.533317 0.793085 0.541982 H\n0.437338 0.816130 0.641955 H\n0.475349 0.631559 0.602719 H\n0.495442 0.302408 0.156356 H\n0.159457 0.798338 0.332630 H\n0.524651 0.368441 0.397281 H\n0.975349 0.868441 0.397281 H\n0.995576 0.463380 0.828419 H\n0.062662 0.316130 0.641955 H\n0.033317 0.706915 0.458018 H\n0.437048 0.098663 0.187029 C\n0.619799 0.651783 0.751329 C\n0.119799 0.848217 0.248671 C\n0.493436 0.747004 0.627623 C\n0.506564 0.252996 0.372377 C\n0.006564 0.247004 0.627623 C\n0.880201 0.151783 0.751329 C\n0.562952 0.901337 0.812971 C\n0.062952 0.598663 0.187029 C\n0.937048 0.401337 0.812971 C\n0.993436 0.752996 0.372377 C\n0.380201 0.348217 0.248671 C\n0.544522 0.674053 0.188048 I\n0.767274 0.449208 0.446553 I\n0.667130 0.240261 0.029087 I\n0.732726 0.949208 0.446553 I\n0.832870 0.740261 0.029087 I\n0.267274 0.050792 0.553447 I\n0.332870 0.759739 0.970913 I\n0.232726 0.550792 0.553447 I\n0.955478 0.174053 0.188048 I\n0.044522 0.825947 0.811952 I\n0.167130 0.259739 0.970913 I\n0.455478 0.325947 0.811952 I\n0.542460 0.745635 0.764929 N\n0.457540 0.254365 0.235071 N\n0.957540 0.245635 0.764929 N\n0.042460 0.754365 0.235071 N\n",
"nsites": 72,
"nelements": 5,
"elements": [
"Hg",
"H",
"C",
"I",
"N"
],
"chemical_system": "C-H-Hg-I-N",
"density": 3.221992433923557,
"density_atomic": 0.054450808959502384,
"volume": 1322.2944043595344,
"volume_molar": 11.059781985018713,
"formula_full": "Hg4 H40 C12 I12 N4",
"formula_reduced": "HgH10C3I3N",
"formula_anonymous": "ABC3D3E10",
"energy": -322.91153064,
"energy_per_atom": -4.48488237,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -316.91953064,
"band_gap": 2.0883,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002389,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:16.981000Z",
"spacegroup": 14
},
{
"id": "mp-1173701",
"created_at": "2022-09-04T14:43:56.169010Z",
"structure_string": "Na6 Tm2 Ti4 Nb4 O24\n1.0\n5.417164 0.000000 0.000000\n0.000000 5.588562 0.000000\n0.000000 0.000000 15.468918\nNa Tm Ti Nb O\n6 2 4 4 24\ndirect\n0.004930 0.968888 0.370820 Na\n0.004930 0.968888 0.879180 Na\n0.495070 0.468888 0.879180 Na\n0.495070 0.468888 0.370820 Na\n0.508802 0.534883 0.625000 Na\n0.991198 0.034883 0.625000 Na\n0.513592 0.567873 0.125000 Tm\n0.986408 0.067873 0.125000 Tm\n0.013588 0.524010 0.999216 Ti\n0.013588 0.524010 0.250784 Ti\n0.486412 0.024010 0.250784 Ti\n0.486412 0.024010 0.999216 Ti\n0.000549 0.501122 0.497823 Nb\n0.000549 0.501122 0.752177 Nb\n0.499451 0.001122 0.752177 Nb\n0.499451 0.001122 0.497823 Nb\n0.108768 0.455892 0.125000 O\n0.078472 0.482049 0.625000 O\n0.205047 0.207436 0.477354 O\n0.195589 0.189503 0.261109 O\n0.205047 0.207436 0.772646 O\n0.195589 0.189503 0.988891 O\n0.294953 0.707436 0.477354 O\n0.294953 0.707436 0.772646 O\n0.304411 0.689503 0.261109 O\n0.304411 0.689503 0.988891 O\n0.391232 0.955892 0.125000 O\n0.421528 0.982049 0.625000 O\n0.573757 0.017814 0.880564 O\n0.573757 0.017814 0.369436 O\n0.702544 0.278940 0.035148 O\n0.702544 0.278940 0.214852 O\n0.705438 0.291939 0.518520 O\n0.705438 0.291939 0.731480 O\n0.797456 0.778940 0.035148 O\n0.797456 0.778940 0.214852 O\n0.794562 0.791939 0.518520 O\n0.794562 0.791939 0.731480 O\n0.926243 0.517814 0.369436 O\n0.926243 0.517814 0.880564 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Na",
"Tm",
"Ti",
"Nb",
"O"
],
"chemical_system": "Na-Nb-O-Ti-Tm",
"density": 5.045303042217638,
"density_atomic": 0.08541379079781794,
"volume": 468.3084502675167,
"volume_molar": 7.050548516521113,
"formula_full": "Na6 Tm2 Ti4 Nb4 O24",
"formula_reduced": "Na3TmTi2Nb2O12",
"formula_anonymous": "AB2C2D3E12",
"energy": -333.41220855000006,
"energy_per_atom": -8.33530521375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -316.92420855,
"band_gap": 2.1266,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0022677,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:23.048000Z",
"spacegroup": 26
},
{
"id": "mp-766514",
"created_at": "2022-09-04T14:43:15.344775Z",
"structure_string": "Li8 Fe6 B8 O24\n1.0\n8.948716 0.000000 0.000000\n0.000000 5.252412 0.000000\n0.000000 4.830975 9.941785\nLi Fe B O\n8 6 8 24\ndirect\n0.237080 0.519846 0.319445 Li\n0.913328 0.454123 0.382002 Li\n0.236674 0.893999 0.921614 Li\n0.735787 0.088551 0.610772 Li\n0.762920 0.519846 0.819445 Li\n0.763326 0.893999 0.421614 Li\n0.086672 0.454123 0.882002 Li\n0.264213 0.088551 0.110772 Li\n0.570282 0.974856 0.870057 Fe\n0.699107 0.470745 0.169501 Fe\n0.061803 0.019898 0.623546 Fe\n0.429718 0.974856 0.370057 Fe\n0.938197 0.019898 0.123546 Fe\n0.300893 0.470745 0.669501 Fe\n0.572697 0.449111 0.385253 B\n0.910698 0.972667 0.866904 B\n0.058790 0.560759 0.119318 B\n0.409018 0.021975 0.627026 B\n0.089302 0.972667 0.366904 B\n0.427303 0.449111 0.885253 B\n0.590982 0.021975 0.127026 B\n0.941210 0.560759 0.619318 B\n0.583891 0.824596 0.074441 O\n0.918387 0.331199 0.591593 O\n0.167695 0.748431 0.114041 O\n0.915060 0.617159 0.154643 O\n0.533038 0.114151 0.670135 O\n0.269699 0.126282 0.640087 O\n0.435115 0.352297 0.365647 O\n0.038822 0.877992 0.827959 O\n0.701994 0.299373 0.381819 O\n0.772603 0.863635 0.851983 O\n0.080707 0.172019 0.418125 O\n0.413209 0.696679 0.897732 O\n0.081613 0.331199 0.091593 O\n0.416109 0.824596 0.574441 O\n0.466962 0.114151 0.170135 O\n0.832305 0.748431 0.614041 O\n0.730301 0.126282 0.140087 O\n0.084940 0.617159 0.654643 O\n0.961178 0.877992 0.327959 O\n0.564885 0.352297 0.865647 O\n0.227397 0.863635 0.351983 O\n0.298006 0.299373 0.881819 O\n0.586791 0.696679 0.397732 O\n0.919293 0.172019 0.918125 O\n",
"nsites": 46,
"nelements": 4,
"elements": [
"Li",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-O",
"density": 3.059880639996744,
"density_atomic": 0.09844053255785631,
"volume": 467.28719161453625,
"volume_molar": 6.117541833147454,
"formula_full": "Li8 Fe6 B8 O24",
"formula_reduced": "Li4Fe3(BO3)4",
"formula_anonymous": "A3B4C4D12",
"energy": -346.9533751,
"energy_per_atom": -7.542464676086957,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -316.9293751,
"band_gap": 1.6565,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 28.0004084,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:07.878000Z",
"spacegroup": 7
},
{
"id": "mp-29437",
"created_at": "2022-09-04T14:39:48.264011Z",
"structure_string": "Zn16 As8 O36\n1.0\n8.359630 0.000000 0.000000\n0.000000 9.930559 0.000000\n0.000000 5.446766 9.092700\nZn As O\n16 8 36\ndirect\n0.681531 0.847306 0.476680 Zn\n0.181531 0.152694 0.023320 Zn\n0.318469 0.152694 0.523320 Zn\n0.818469 0.847306 0.976680 Zn\n0.979651 0.899338 0.654244 Zn\n0.479651 0.100662 0.845756 Zn\n0.020349 0.100662 0.345756 Zn\n0.520349 0.899338 0.154244 Zn\n0.307168 0.484496 0.005547 Zn\n0.807168 0.515504 0.494453 Zn\n0.692832 0.515504 0.994453 Zn\n0.192832 0.484496 0.505547 Zn\n0.243611 0.794026 0.043655 Zn\n0.743611 0.205974 0.456345 Zn\n0.756389 0.205974 0.956345 Zn\n0.256389 0.794026 0.543655 Zn\n0.016365 0.500015 0.786076 As\n0.516365 0.499985 0.713924 As\n0.983635 0.499985 0.213924 As\n0.483635 0.500015 0.286076 As\n0.005548 0.840810 0.266710 As\n0.505548 0.159190 0.233290 As\n0.994452 0.159190 0.733290 As\n0.494452 0.840810 0.766710 As\n0.335274 0.758178 0.885523 O\n0.835274 0.241822 0.614477 O\n0.664726 0.241822 0.114477 O\n0.164726 0.758178 0.385523 O\n0.483446 0.044906 0.693490 O\n0.983446 0.955094 0.806510 O\n0.516554 0.955094 0.306510 O\n0.016554 0.044906 0.193490 O\n0.673472 0.995297 0.991365 O\n0.173472 0.004703 0.508635 O\n0.326528 0.004703 0.008635 O\n0.826528 0.995297 0.491365 O\n0.499328 0.476427 0.136545 O\n0.999328 0.523573 0.363455 O\n0.475629 0.824547 0.612910 O\n0.500672 0.523573 0.863455 O\n0.658062 0.443615 0.386604 O\n0.158062 0.556385 0.113396 O\n0.341938 0.556385 0.613396 O\n0.841938 0.443615 0.886604 O\n0.427679 0.693072 0.216373 O\n0.927679 0.306928 0.283627 O\n0.572321 0.306928 0.783627 O\n0.072321 0.693072 0.716373 O\n0.820782 0.777256 0.346766 O\n0.320782 0.222744 0.153234 O\n0.179218 0.222744 0.653234 O\n0.679218 0.777256 0.846766 O\n0.170729 0.393951 0.905714 O\n0.670729 0.606049 0.594286 O\n0.829271 0.606049 0.094286 O\n0.329271 0.393951 0.405714 O\n0.024371 0.824547 0.112910 O\n0.524371 0.175453 0.387090 O\n0.975629 0.175453 0.887090 O\n0.000672 0.476427 0.636545 O\n",
"nsites": 60,
"nelements": 3,
"elements": [
"Zn",
"As",
"O"
],
"chemical_system": "As-O-Zn",
"density": 4.887863328574918,
"density_atomic": 0.07948728002245795,
"volume": 754.8377549596349,
"volume_molar": 7.576232018882183,
"formula_full": "Zn16 As8 O36",
"formula_reduced": "Zn4As2O9",
"formula_anonymous": "A2B4C9",
"energy": -341.66535853000005,
"energy_per_atom": -5.694422642166668,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -316.93335853,
"band_gap": 2.042,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000161,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:42.029000Z",
"spacegroup": 14
},
{
"id": "mp-26949",
"created_at": "2022-09-04T14:39:11.562830Z",
"structure_string": "Li2 Sn4 P10 O30\n1.0\n9.854211 0.000000 0.000000\n0.000000 5.547714 0.000000\n0.000000 5.270693 12.418731\nLi Sn P O\n2 4 10 30\ndirect\n0.983165 0.080022 0.476213 Li\n0.016835 0.080022 0.976213 Li\n0.310882 0.028168 0.087071 Sn\n0.306446 0.964949 0.418818 Sn\n0.689118 0.028168 0.587071 Sn\n0.693554 0.964949 0.918818 Sn\n0.805390 0.333479 0.081941 P\n0.538612 0.457219 0.146889 P\n0.998475 0.011506 0.250523 P\n0.540365 0.536160 0.352986 P\n0.810232 0.663849 0.415719 P\n0.194610 0.333479 0.581941 P\n0.461388 0.457219 0.646889 P\n0.001525 0.011506 0.750523 P\n0.459635 0.536160 0.852986 P\n0.189768 0.663849 0.915719 P\n0.834831 0.155891 0.024159 O\n0.823307 0.624410 0.021355 O\n0.538966 0.723492 0.055107 O\n0.652334 0.269836 0.127875 O\n0.080687 0.956118 0.168519 O\n0.406940 0.309457 0.172770 O\n0.892265 0.249469 0.191010 O\n0.602106 0.488161 0.251261 O\n0.898848 0.759686 0.306761 O\n0.411015 0.690352 0.323901 O\n0.066418 0.078417 0.336220 O\n0.657242 0.721576 0.369099 O\n0.538501 0.275404 0.447710 O\n0.832039 0.370848 0.471916 O\n0.833345 0.836131 0.476579 O\n0.165169 0.155891 0.524159 O\n0.176693 0.624410 0.521355 O\n0.461034 0.723492 0.555107 O\n0.347666 0.269836 0.627875 O\n0.919313 0.956118 0.668519 O\n0.593060 0.309457 0.672770 O\n0.107735 0.249469 0.691010 O\n0.397894 0.488161 0.751261 O\n0.101152 0.759686 0.806761 O\n0.588985 0.690352 0.823901 O\n0.933582 0.078417 0.836220 O\n0.342758 0.721576 0.869099 O\n0.461499 0.275404 0.947710 O\n0.167961 0.370848 0.971916 O\n0.166655 0.836131 0.976579 O\n",
"nsites": 46,
"nelements": 4,
"elements": [
"Li",
"Sn",
"P",
"O"
],
"chemical_system": "Li-O-P-Sn",
"density": 3.1269206252078527,
"density_atomic": 0.06775552122711669,
"volume": 678.9114623708359,
"volume_molar": 8.888044326031778,
"formula_full": "Li2 Sn4 P10 O30",
"formula_reduced": "LiSn2(PO3)5",
"formula_anonymous": "AB2C5D15",
"energy": -337.5576472,
"energy_per_atom": -7.338209721739131,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -316.9476472,
"band_gap": 3.9968,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.3e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.475000Z",
"spacegroup": 7
},
{
"id": "mp-1200427",
"created_at": "2022-09-04T14:48:14.267660Z",
"structure_string": "Tm8 Re12 Si20\n1.0\n10.965614 0.000000 0.000000\n0.000000 10.965614 0.000000\n0.000000 0.000000 5.494568\nTm Re Si\n8 12 20\ndirect\n0.577142 0.737829 0.500000 Tm\n0.422858 0.262171 0.500000 Tm\n0.077142 0.762171 0.000000 Tm\n0.922858 0.237829 0.000000 Tm\n0.262171 0.577142 0.500000 Tm\n0.737829 0.422858 0.500000 Tm\n0.237829 0.077142 0.000000 Tm\n0.762171 0.922858 0.000000 Tm\n0.875898 0.853700 0.500000 Re\n0.124102 0.146300 0.500000 Re\n0.375898 0.646300 0.000000 Re\n0.624102 0.353700 0.000000 Re\n0.146300 0.875898 0.500000 Re\n0.853700 0.124102 0.500000 Re\n0.353700 0.375898 0.000000 Re\n0.646300 0.624102 0.000000 Re\n0.500000 0.000000 0.250000 Re\n0.000000 0.500000 0.750000 Re\n0.000000 0.500000 0.250000 Re\n0.500000 0.000000 0.750000 Re\n0.673404 0.173404 0.250000 Si\n0.326596 0.826596 0.250000 Si\n0.173404 0.326596 0.750000 Si\n0.826596 0.673404 0.750000 Si\n0.826596 0.673404 0.250000 Si\n0.173404 0.326596 0.250000 Si\n0.673404 0.173404 0.750000 Si\n0.326596 0.826596 0.750000 Si\n0.500000 0.500000 0.260352 Si\n0.000000 0.000000 0.760352 Si\n0.500000 0.500000 0.739648 Si\n0.000000 0.000000 0.239648 Si\n0.685926 0.971877 0.500000 Si\n0.314074 0.028123 0.500000 Si\n0.185926 0.528123 0.000000 Si\n0.814074 0.471877 0.000000 Si\n0.028123 0.685926 0.500000 Si\n0.971877 0.314074 0.500000 Si\n0.471877 0.185926 0.000000 Si\n0.528123 0.814074 0.000000 Si\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Tm",
"Re",
"Si"
],
"chemical_system": "Re-Si-Tm",
"density": 10.42446052183143,
"density_atomic": 0.06054252507638365,
"volume": 660.6926280252416,
"volume_molar": 9.946960012655813,
"formula_full": "Tm8 Re12 Si20",
"formula_reduced": "Tm2Re3Si5",
"formula_anonymous": "A2B3C5",
"energy": -315.53721591,
"energy_per_atom": -7.88843039775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -316.95721591,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0086005,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:41.904000Z",
"spacegroup": 128
},
{
"id": "mp-759852",
"created_at": "2022-09-04T14:41:54.488318Z",
"structure_string": "Li3 V3 Cr3 P6 O24 F6\n1.0\n-7.333602 0.000000 0.000000\n-0.365825 -7.934248 0.000000\n2.689115 3.834370 9.145628\nLi V Cr P O F\n3 3 3 6 24 6\ndirect\n0.682736 0.930020 0.501187 Li\n0.982957 0.402519 0.163485 Li\n0.649473 0.737788 0.833317 Li\n0.009694 0.999252 0.000339 V\n0.331061 0.666422 0.332692 V\n0.664052 0.333057 0.665586 V\n0.496605 0.499583 0.001945 Cr\n0.167731 0.833302 0.666369 Cr\n0.834616 0.166487 0.333204 Cr\n0.431662 0.931306 0.184290 P\n0.903889 0.737903 0.149127 P\n0.238220 0.401753 0.482766 P\n0.758957 0.597352 0.518141 P\n0.090637 0.266922 0.850145 P\n0.577444 0.068879 0.815530 P\n0.457364 0.763612 0.053693 O\n0.887143 0.782959 0.012170 O\n0.105938 0.664511 0.193054 O\n0.442119 0.883440 0.320448 O\n0.878537 0.902859 0.280335 O\n0.773593 0.568325 0.110497 O\n0.225679 0.448660 0.344985 O\n0.559013 0.672062 0.470174 O\n0.441757 0.902488 0.775623 O\n0.224340 0.995074 0.136884 O\n0.892097 0.765178 0.557424 O\n0.216873 0.571810 0.612674 O\n0.788892 0.430560 0.391079 O\n0.102823 0.239120 0.441635 O\n0.775339 0.990489 0.862982 O\n0.564672 0.095259 0.225013 O\n0.443289 0.334777 0.529494 O\n0.759084 0.560404 0.656364 O\n0.229445 0.427674 0.893315 O\n0.117139 0.095182 0.724526 O\n0.575581 0.104920 0.676009 O\n0.887954 0.335307 0.799564 O\n0.085143 0.226770 0.988133 O\n0.552054 0.238195 0.941847 O\n0.225424 0.829101 0.486836 F\n0.439318 0.502664 0.179841 F\n0.109842 0.836158 0.844982 F\n0.895704 0.170563 0.155945 F\n0.559463 0.503705 0.823513 F\n0.772886 0.161912 0.510021 F\n",
"nsites": 45,
"nelements": 6,
"elements": [
"Li",
"V",
"Cr",
"P",
"O",
"F"
],
"chemical_system": "Cr-F-Li-O-P-V",
"density": 3.1623990146286847,
"density_atomic": 0.08456212218129329,
"volume": 532.1531536723287,
"volume_molar": 7.121558216205943,
"formula_full": "Li3 V3 Cr3 P6 O24 F6",
"formula_reduced": "LiVCrP2(O4F)2",
"formula_anonymous": "ABCD2E2F8",
"energy": -347.31474687,
"energy_per_atom": -7.718105486000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -316.95774687,
"band_gap": 1.1289999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.000927,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:36.127000Z",
"spacegroup": 1
},
{
"id": "mp-755407",
"created_at": "2022-09-04T14:43:09.667464Z",
"structure_string": "K4 V4 P4 C4 O28\n1.0\n0.190571 0.001247 5.370382\n10.372368 6.277475 -0.100342\n-10.374131 6.280057 0.103256\nK V P C O\n4 4 4 4 28\ndirect\n0.236984 0.305389 0.087828 K\n0.236929 0.805244 0.587643 K\n0.763779 0.837424 0.055049 K\n0.763744 0.337536 0.555081 K\n0.779228 0.064465 0.712461 V\n0.220788 0.962467 0.314365 V\n0.779269 0.564341 0.212319 V\n0.220742 0.462397 0.814423 V\n0.720500 0.360007 0.911185 P\n0.720586 0.860055 0.411176 P\n0.279437 0.660979 0.109820 P\n0.279363 0.160965 0.609822 P\n0.707281 0.436376 0.311708 C\n0.707382 0.936203 0.811556 C\n0.292545 0.561379 0.686083 C\n0.292602 0.061398 0.185997 C\n0.328158 0.112321 0.121014 O\n0.328097 0.612301 0.621112 O\n0.671760 0.871183 0.862440 O\n0.671556 0.371428 0.362649 O\n0.931492 0.466312 0.286398 O\n0.931553 0.966226 0.786283 O\n0.068355 0.536305 0.716320 O\n0.068414 0.036350 0.216247 O\n0.529143 0.487182 0.269029 O\n0.529174 0.987034 0.768940 O\n0.470784 0.518572 0.736722 O\n0.470826 0.018592 0.236632 O\n0.777291 0.216293 0.857035 O\n0.777462 0.716302 0.356820 O\n0.223409 0.607244 0.966133 O\n0.223525 0.107300 0.466138 O\n0.777460 0.409866 0.051909 O\n0.777384 0.909897 0.551897 O\n0.221567 0.801717 0.160203 O\n0.221617 0.301726 0.660255 O\n0.111310 0.599343 0.164466 O\n0.111127 0.099388 0.664491 O\n0.888719 0.415265 0.850230 O\n0.888758 0.915464 0.350309 O\n0.441605 0.377431 0.890329 O\n0.441684 0.877484 0.390254 O\n0.558360 0.640281 0.127407 O\n0.558250 0.140275 0.627522 O\n",
"nsites": 44,
"nelements": 5,
"elements": [
"K",
"V",
"P",
"C",
"O"
],
"chemical_system": "C-K-O-P-V",
"density": 2.325601273994507,
"density_atomic": 0.0628748843077067,
"volume": 699.8024805050311,
"volume_molar": 9.577975094996484,
"formula_full": "K4 V4 P4 C4 O28",
"formula_reduced": "KVPCO7",
"formula_anonymous": "ABCDE7",
"energy": -342.99651942,
"energy_per_atom": -7.795375441363637,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -316.96051942,
"band_gap": 1.58,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0001783,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:02.568000Z",
"spacegroup": 4
},
{
"id": "mp-1196625",
"created_at": "2022-09-04T14:39:14.787266Z",
"structure_string": "K4 Co2 H24 Se4 O28\n1.0\n0.034279 0.000000 6.425888\n9.035222 0.000000 -2.272673\n0.000000 12.669031 0.000000\nK Co H Se O\n4 2 24 4 28\ndirect\n0.346783 0.629309 0.150149 K\n0.653217 0.870691 0.650149 K\n0.653217 0.370691 0.849851 K\n0.346783 0.129309 0.349851 K\n0.000000 0.500000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.314809 0.710731 0.412794 H\n0.685191 0.789269 0.912794 H\n0.685191 0.289269 0.587206 H\n0.314809 0.210731 0.087206 H\n0.095010 0.743627 0.372076 H\n0.904990 0.756373 0.872076 H\n0.904990 0.256373 0.627924 H\n0.095010 0.243627 0.127924 H\n0.925607 0.234353 0.398841 H\n0.074393 0.265647 0.898841 H\n0.074393 0.765647 0.601159 H\n0.925607 0.734353 0.101159 H\n0.001895 0.362128 0.314535 H\n0.998105 0.137872 0.814535 H\n0.998105 0.637872 0.685465 H\n0.001895 0.862128 0.185465 H\n0.321615 0.388516 0.560740 H\n0.678385 0.111484 0.060740 H\n0.678385 0.611484 0.439260 H\n0.321615 0.888516 0.939260 H\n0.328579 0.525855 0.637717 H\n0.671421 0.974145 0.137717 H\n0.671421 0.474145 0.362283 H\n0.328579 0.025855 0.862283 H\n0.730811 0.910399 0.358392 Se\n0.269189 0.589601 0.858392 Se\n0.269189 0.089601 0.641608 Se\n0.730811 0.410399 0.141608 Se\n0.569741 0.903621 0.253296 O\n0.430259 0.596379 0.753296 O\n0.430259 0.096379 0.746704 O\n0.569741 0.403621 0.246704 O\n0.754020 0.071151 0.421295 O\n0.245980 0.428849 0.921295 O\n0.245980 0.928849 0.578705 O\n0.754020 0.571151 0.078705 O\n0.611902 0.774961 0.441595 O\n0.388098 0.725039 0.941595 O\n0.388098 0.225039 0.558405 O\n0.611902 0.274961 0.058405 O\n0.972710 0.888320 0.320629 O\n0.027290 0.611680 0.820629 O\n0.027290 0.111680 0.679371 O\n0.972710 0.388320 0.179371 O\n0.168819 0.663634 0.387994 O\n0.831181 0.836366 0.887994 O\n0.831181 0.336366 0.612006 O\n0.168819 0.163634 0.112006 O\n0.027130 0.332757 0.388172 O\n0.972870 0.167243 0.888172 O\n0.972870 0.667243 0.611828 O\n0.027130 0.832757 0.111828 O\n0.283510 0.485916 0.566041 O\n0.716490 0.014084 0.066041 O\n0.716490 0.514084 0.433959 O\n0.283510 0.985916 0.933959 O\n",
"nsites": 62,
"nelements": 5,
"elements": [
"K",
"Co",
"H",
"Se",
"O"
],
"chemical_system": "Co-H-K-O-Se",
"density": 2.394901479700576,
"density_atomic": 0.08417709970494325,
"volume": 736.5423638652532,
"volume_molar": 7.154131920805956,
"formula_full": "K4 Co2 H24 Se4 O28",
"formula_reduced": "K2CoH12(SeO7)2",
"formula_anonymous": "AB2C2D12E14",
"energy": -339.4812641,
"energy_per_atom": -5.475504259677419,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -316.9692641,
"band_gap": 2.9128,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0005439,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:26.737000Z",
"spacegroup": 14
},
{
"id": "mp-1245614",
"created_at": "2022-09-04T14:47:21.637786Z",
"structure_string": "Sr28 Mn4 N24\n1.0\n11.843452 0.000000 0.000000\n-0.000000 6.715055 0.000000\n0.000000 0.000000 13.665481\nSr Mn N\n28 4 24\ndirect\n0.037164 0.735455 0.978967 Sr\n0.462836 0.764545 0.478967 Sr\n0.537164 0.764545 0.021033 Sr\n0.962836 0.735455 0.521033 Sr\n0.962836 0.264545 0.021033 Sr\n0.537164 0.235455 0.521033 Sr\n0.462836 0.235455 0.978967 Sr\n0.037164 0.264545 0.478967 Sr\n0.218457 0.862192 0.621399 Sr\n0.281543 0.637808 0.121399 Sr\n0.718457 0.637808 0.378601 Sr\n0.781543 0.862192 0.878601 Sr\n0.781543 0.137808 0.378601 Sr\n0.718457 0.362192 0.878601 Sr\n0.281543 0.362192 0.621399 Sr\n0.218457 0.137808 0.121399 Sr\n0.291565 0.614531 0.869786 Sr\n0.208435 0.885469 0.369786 Sr\n0.791565 0.885469 0.130214 Sr\n0.708435 0.614531 0.630214 Sr\n0.708435 0.385469 0.130214 Sr\n0.791565 0.114531 0.630214 Sr\n0.208435 0.114531 0.869786 Sr\n0.291565 0.385469 0.369786 Sr\n-0.000000 0.435062 0.750000 Sr\n0.500000 0.064938 0.250000 Sr\n-0.000000 0.564938 0.250000 Sr\n0.500000 0.935062 0.750000 Sr\n-0.000000 0.927442 0.750000 Mn\n0.500000 0.572558 0.250000 Mn\n-0.000000 0.072558 0.250000 Mn\n0.500000 0.427442 0.750000 Mn\n0.117418 0.772601 0.787279 N\n0.382582 0.727399 0.287279 N\n0.617418 0.727399 0.212721 N\n0.882582 0.772601 0.712721 N\n0.882582 0.227399 0.212721 N\n0.617418 0.272601 0.712721 N\n0.382582 0.272601 0.787279 N\n0.117418 0.227399 0.287279 N\n0.166091 0.590564 0.497135 N\n0.333909 0.909436 0.997135 N\n0.666091 0.909436 0.502865 N\n0.833909 0.590564 0.002865 N\n0.833909 0.409436 0.502865 N\n0.666091 0.090564 0.002865 N\n0.333909 0.090564 0.497135 N\n0.166091 0.409436 0.997135 N\n0.460627 0.583595 0.646682 N\n0.039373 0.916405 0.146682 N\n0.960627 0.916405 0.353318 N\n0.539373 0.583595 0.853318 N\n0.539373 0.416405 0.353318 N\n0.960627 0.083595 0.853318 N\n0.039373 0.083595 0.646682 N\n0.460627 0.416405 0.146682 N\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Sr",
"Mn",
"N"
],
"chemical_system": "Mn-N-Sr",
"density": 4.597882642884754,
"density_atomic": 0.051527043686377935,
"volume": 1086.807936058722,
"volume_molar": 11.6873399464834,
"formula_full": "Sr28 Mn4 N24",
"formula_reduced": "Sr7MnN6",
"formula_anonymous": "AB6C7",
"energy": -325.63795597,
"energy_per_atom": -5.814963499464286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -316.97395597,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.5097467,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:01.614000Z",
"spacegroup": 60
},
{
"id": "mp-1258846",
"created_at": "2022-09-04T14:44:52.992461Z",
"structure_string": "Mn4 Zn6 Si8 O28\n1.0\n3.884761 8.351031 0.000000\n-3.884761 8.351031 0.000000\n0.000000 5.439260 8.336495\nMn Zn Si O\n4 6 8 28\ndirect\n0.789297 0.210703 0.750000 Mn\n0.210703 0.789297 0.250000 Mn\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.055845 0.275247 0.105874 Zn\n0.724753 0.944155 0.394126 Zn\n0.275247 0.055845 0.605874 Zn\n0.395733 0.604267 0.750000 Zn\n0.944155 0.724753 0.894126 Zn\n0.604267 0.395733 0.250000 Zn\n0.539967 0.091153 0.703927 Si\n0.091153 0.539967 0.203927 Si\n0.514962 0.244944 0.104338 Si\n0.244944 0.514962 0.604338 Si\n0.908847 0.460033 0.796073 Si\n0.485038 0.755056 0.895662 Si\n0.755056 0.485038 0.395662 Si\n0.460033 0.908847 0.296073 Si\n0.826550 0.311657 0.324669 O\n0.965497 0.884769 0.411800 O\n0.454426 0.643932 0.087778 O\n0.884769 0.965497 0.911800 O\n0.238978 0.970942 0.322167 O\n0.061345 0.506148 0.628528 O\n0.643932 0.454426 0.587778 O\n0.029058 0.761022 0.177833 O\n0.938655 0.493852 0.371472 O\n0.620134 0.684330 0.274449 O\n0.034503 0.115231 0.588200 O\n0.761022 0.029058 0.677833 O\n0.493852 0.938655 0.871472 O\n0.311657 0.826550 0.824669 O\n0.684330 0.620134 0.774449 O\n0.970942 0.238978 0.822167 O\n0.907238 0.500024 0.939043 O\n0.379866 0.315670 0.725551 O\n0.499976 0.092762 0.560957 O\n0.315670 0.379866 0.225551 O\n0.506148 0.061345 0.128528 O\n0.115231 0.034503 0.088200 O\n0.500024 0.907238 0.439043 O\n0.545574 0.356068 0.912222 O\n0.092762 0.499976 0.060957 O\n0.356068 0.545574 0.412222 O\n0.688343 0.173450 0.175331 O\n0.173450 0.688343 0.675331 O\n",
"nsites": 46,
"nelements": 4,
"elements": [
"Mn",
"Zn",
"Si",
"O"
],
"chemical_system": "Mn-O-Si-Zn",
"density": 3.944496166570338,
"density_atomic": 0.08504326807101369,
"volume": 540.9011323693325,
"volume_molar": 7.081266861677201,
"formula_full": "Mn4 Zn6 Si8 O28",
"formula_reduced": "Mn2Zn3(Si2O7)2",
"formula_anonymous": "A2B3C4D14",
"energy": -342.88198270000004,
"energy_per_atom": -7.453956145652175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -316.9739827,
"band_gap": 1.7039,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0019527,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:44.549000Z",
"spacegroup": 15
}
]
}