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=band_gap&page=10189",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=band_gap&page=10187",
"results": [
{
"id": "mp-728403",
"created_at": "2022-09-04T14:39:47.002921Z",
"structure_string": "Cr2 P6 H36 C12 S12 O12\n1.0\n5.668188 7.254374 0.000000\n-5.668188 7.254374 0.000000\n0.000000 1.779427 13.112405\nCr P H C S O\n2 6 36 12 12 12\ndirect\n0.660595 0.339405 0.750000 Cr\n0.339405 0.660595 0.250000 Cr\n0.930865 0.069135 0.750000 P\n0.069135 0.930865 0.250000 P\n0.707197 0.642717 0.650639 P\n0.357283 0.292803 0.849361 P\n0.292803 0.357283 0.349361 P\n0.642717 0.707197 0.150639 P\n0.851336 0.990364 0.963513 H\n0.009636 0.148664 0.536487 H\n0.148664 0.009636 0.036487 H\n0.990364 0.851336 0.463513 H\n0.765675 0.887840 0.887773 H\n0.112160 0.234325 0.612227 H\n0.234325 0.112160 0.112227 H\n0.887840 0.765675 0.387773 H\n0.924278 0.792857 0.956321 H\n0.207143 0.075722 0.543679 H\n0.075722 0.207143 0.043679 H\n0.792857 0.924278 0.456321 H\n0.978896 0.592797 0.756671 H\n0.407203 0.021104 0.743329 H\n0.021104 0.407203 0.243329 H\n0.592797 0.978896 0.256671 H\n0.030732 0.519703 0.633667 H\n0.480297 0.969268 0.866333 H\n0.969268 0.480297 0.366333 H\n0.519703 0.030732 0.133667 H\n0.075266 0.691634 0.657682 H\n0.308366 0.924734 0.842318 H\n0.924734 0.308366 0.342318 H\n0.691634 0.075266 0.157682 H\n0.399660 0.887775 0.536963 H\n0.112225 0.600340 0.963037 H\n0.600340 0.112225 0.463037 H\n0.887775 0.399660 0.036963 H\n0.451977 0.688624 0.529042 H\n0.311376 0.548023 0.970958 H\n0.548023 0.311376 0.470958 H\n0.688624 0.451976 0.029042 H\n0.385099 0.763725 0.650157 H\n0.236275 0.614901 0.849843 H\n0.614901 0.236275 0.349843 H\n0.763725 0.385099 0.150157 H\n0.871316 0.898030 0.914043 C\n0.101970 0.128684 0.585957 C\n0.128684 0.101970 0.085957 C\n0.898030 0.871316 0.414043 C\n0.993194 0.621610 0.674201 C\n0.378390 0.006806 0.825799 C\n0.006806 0.378390 0.325799 C\n0.621610 0.993194 0.174201 C\n0.449727 0.779580 0.576896 C\n0.220420 0.550273 0.923104 C\n0.550273 0.220420 0.423104 C\n0.779580 0.449727 0.076896 C\n0.738064 0.089388 0.686326 S\n0.910612 0.261936 0.813674 S\n0.261936 0.910612 0.313674 S\n0.089388 0.738064 0.186326 S\n0.735617 0.452723 0.581975 S\n0.547277 0.264383 0.918025 S\n0.264383 0.547277 0.418025 S\n0.452723 0.735617 0.081975 S\n0.633193 0.598489 0.796006 S\n0.401511 0.366807 0.703994 S\n0.366807 0.401511 0.203994 S\n0.598489 0.633193 0.296006 S\n0.975713 0.921746 0.827173 O\n0.078254 0.024287 0.672827 O\n0.024287 0.078254 0.172827 O\n0.921746 0.975713 0.327173 O\n0.853142 0.711132 0.637827 O\n0.288868 0.146858 0.862173 O\n0.146858 0.288868 0.362173 O\n0.711132 0.853142 0.137827 O\n0.601393 0.785619 0.593334 O\n0.214381 0.398607 0.906666 O\n0.398607 0.214381 0.406666 O\n0.785619 0.601393 0.093334 O\n",
"nsites": 80,
"nelements": 6,
"elements": [
"Cr",
"P",
"H",
"C",
"S",
"O"
],
"chemical_system": "C-Cr-H-O-P-S",
"density": 1.6123090363078236,
"density_atomic": 0.07418796328664128,
"volume": 1078.342044394758,
"volume_molar": 8.117409473464253,
"formula_full": "Cr2 P6 H36 C12 S12 O12",
"formula_reduced": "CrP3H18C6(SO)6",
"formula_anonymous": "AB3C6D6E6F18",
"energy": -449.21353384,
"energy_per_atom": -5.615169173,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -430.93553384000006,
"band_gap": 2.5998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9998888,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:33.237000Z",
"spacegroup": 15
},
{
"id": "mp-759519",
"created_at": "2022-09-04T14:41:49.271909Z",
"structure_string": "Li8 V4 C8 O24\n1.0\n0.000000 7.555412 7.632653\n4.860585 0.000000 7.632653\n4.860585 7.555412 0.000000\nLi V C O\n8 4 8 24\ndirect\n0.446056 0.878202 0.372638 Li\n0.371798 0.803944 0.946896 Li\n0.877362 0.946896 0.803944 Li\n0.890622 0.831158 0.406277 Li\n0.843723 0.378057 0.359378 Li\n0.303104 0.372638 0.878202 Li\n0.871943 0.406277 0.831158 Li\n0.418842 0.359378 0.378057 Li\n0.874444 0.657907 0.093297 V\n0.156703 0.875648 0.375556 V\n0.374352 0.093297 0.657907 V\n0.592093 0.375556 0.875648 V\n0.601683 0.652322 0.560987 C\n0.154691 0.677011 0.105799 C\n0.597678 0.648317 0.064992 C\n0.185008 0.560987 0.652322 C\n0.062499 0.105799 0.677011 C\n0.572989 0.095309 0.187501 C\n0.144201 0.187501 0.095309 C\n0.689013 0.064992 0.648317 C\n0.299707 0.551162 0.967697 O\n0.665019 0.661746 0.383465 O\n0.763041 0.580028 0.020342 O\n0.475368 0.799435 0.676018 O\n0.990157 0.714670 0.181585 O\n0.588254 0.584981 0.960230 O\n0.229658 0.613411 0.486959 O\n0.049178 0.676018 0.799435 O\n0.450565 0.774632 0.200822 O\n0.181434 0.967697 0.551162 O\n0.168210 0.772691 0.172980 O\n0.698838 0.950293 0.068566 O\n0.886119 0.172980 0.772691 O\n0.477309 0.081790 0.363881 O\n0.866535 0.960230 0.584981 O\n0.282303 0.068566 0.950293 O\n0.068415 0.136412 0.259843 O\n0.535330 0.259843 0.136412 O\n0.636589 0.020342 0.580028 O\n0.077020 0.363881 0.081790 O\n0.573982 0.200822 0.774632 O\n0.113588 0.181585 0.714670 O\n0.669972 0.486959 0.613411 O\n0.289770 0.383465 0.661746 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Li",
"V",
"C",
"O"
],
"chemical_system": "C-Li-O-V",
"density": 2.1900594032540956,
"density_atomic": 0.07848749497048066,
"volume": 560.5988573918496,
"volume_molar": 7.672739157065648,
"formula_full": "Li8 V4 C8 O24",
"formula_reduced": "Li2V(CO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -337.13962924000003,
"energy_per_atom": -7.662264300909092,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -313.85162924,
"band_gap": 2.5998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9960335,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:39.754000Z",
"spacegroup": 43
},
{
"id": "mp-1190219",
"created_at": "2022-09-04T14:42:50.357199Z",
"structure_string": "Li8 H4 N4\n1.0\n4.909856 0.000000 0.000000\n0.000000 4.909856 0.000000\n0.000000 0.000000 5.350105\nLi H N\n8 4 4\ndirect\n0.000000 0.000000 0.501925 Li\n0.000000 0.000000 0.001925 Li\n0.500000 0.500000 0.508701 Li\n0.500000 0.500000 0.008701 Li\n0.500000 0.000000 0.471181 Li\n0.000000 0.500000 0.971181 Li\n0.500000 0.000000 0.045803 Li\n0.000000 0.500000 0.545803 Li\n0.228000 0.460645 0.256661 H\n0.772000 0.539355 0.256661 H\n0.460645 0.772000 0.756661 H\n0.539355 0.228000 0.756661 H\n0.250188 0.744579 0.757635 N\n0.749812 0.255421 0.757635 N\n0.744579 0.749812 0.257635 N\n0.255421 0.250188 0.257635 N\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Li",
"H",
"N"
],
"chemical_system": "H-Li-N",
"density": 1.488183965116044,
"density_atomic": 0.12405668365319762,
"volume": 128.9733009849614,
"volume_molar": 4.854346080083027,
"formula_full": "Li8 H4 N4",
"formula_reduced": "Li2HN",
"formula_anonymous": "ABC2",
"energy": -71.02947826,
"energy_per_atom": -4.43934239125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -69.58547826,
"band_gap": 2.5998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0005009,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:52.792000Z",
"spacegroup": 84
},
{
"id": "mp-1033562",
"created_at": "2022-09-04T14:43:20.976742Z",
"structure_string": "Na1 Hf1 Mg6 O7\n1.0\n8.814005 0.000000 0.000000\n0.000000 4.352384 0.000000\n0.000000 0.000000 4.352384\nNa Hf Mg O\n1 1 6 7\ndirect\n0.001397 0.000000 0.000000 Na\n0.000809 0.500000 0.500000 Hf\n0.502269 0.000000 0.000000 Mg\n0.500746 0.500000 0.500000 Mg\n0.259827 -0.000000 0.500000 Mg\n0.743486 0.000000 0.500000 Mg\n0.259827 0.500000 -0.000000 Mg\n0.743486 0.500000 0.000000 Mg\n0.734801 0.000000 0.000000 O\n0.256061 0.500000 0.500000 O\n0.747165 0.500000 0.500000 O\n0.997890 0.000000 0.500000 O\n0.502172 -0.000000 0.500000 O\n0.997890 0.500000 0.000000 O\n0.502172 0.500000 0.000000 O\n",
"nsites": 15,
"nelements": 4,
"elements": [
"Na",
"Hf",
"Mg",
"O"
],
"chemical_system": "Hf-Mg-Na-O",
"density": 4.567968560598349,
"density_atomic": 0.08983872015249109,
"volume": 166.96586922141358,
"volume_molar": 6.7032797771140284,
"formula_full": "Na1 Hf1 Mg6 O7",
"formula_reduced": "NaHfMg6O7",
"formula_anonymous": "ABC6D7",
"energy": -94.44080387,
"energy_per_atom": -6.296053591333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -89.63180387,
"band_gap": 2.599800000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.8485116,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:12.791000Z",
"spacegroup": 99
},
{
"id": "mp-3563",
"created_at": "2022-09-04T14:42:40.315222Z",
"structure_string": "Ba5 Nb4 O15\n1.0\n2.944360 -5.099781 0.000000\n2.944360 5.099781 0.000000\n0.000000 0.000000 12.002723\nBa Nb O\n5 4 15\ndirect\n0.666667 0.333333 0.570927 Ba\n0.333333 0.666667 0.429073 Ba\n0.666667 0.333333 0.208251 Ba\n0.333333 0.666667 0.791749 Ba\n0.000000 0.000000 0.000000 Ba\n0.666667 0.333333 0.895094 Nb\n0.333333 0.666667 0.104906 Nb\n0.000000 0.000000 0.316611 Nb\n0.000000 0.000000 0.683389 Nb\n0.836231 0.163769 0.387275 O\n0.836231 0.672462 0.387275 O\n0.327538 0.163769 0.387275 O\n0.672462 0.836231 0.612725 O\n0.163769 0.327538 0.612725 O\n0.163769 0.836231 0.612725 O\n0.830680 0.169320 0.808233 O\n0.830680 0.661360 0.808233 O\n0.338640 0.169320 0.808233 O\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n0.169320 0.830680 0.191767 O\n0.169320 0.338640 0.191767 O\n0.661360 0.830680 0.191767 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Ba",
"Nb",
"O"
],
"chemical_system": "Ba-Nb-O",
"density": 5.980751010960604,
"density_atomic": 0.06658233581911228,
"volume": 360.4559633534344,
"volume_molar": 9.0446522878991,
"formula_full": "Ba5 Nb4 O15",
"formula_reduced": "Ba5Nb4O15",
"formula_anonymous": "A4B5C15",
"energy": -202.73682835,
"energy_per_atom": -8.447367847916667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -192.43182835,
"band_gap": 2.5999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008452,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:49.443000Z",
"spacegroup": 164
},
{
"id": "mp-556514",
"created_at": "2022-09-04T14:45:36.409249Z",
"structure_string": "Ni20 Sn4 B8 O40\n1.0\n6.176304 0.000000 0.000000\n0.000000 9.394447 0.000000\n0.000000 0.000000 12.401235\nNi Sn B O\n20 4 8 40\ndirect\n0.250000 0.759474 0.614194 Ni\n0.750000 0.990649 0.000549 Ni\n0.750000 0.740526 0.114194 Ni\n0.504611 0.503515 0.281942 Ni\n0.750000 0.490649 0.499451 Ni\n0.004611 0.496485 0.718058 Ni\n0.995389 0.003515 0.218058 Ni\n0.004611 0.996485 0.781942 Ni\n0.250000 0.259474 0.885806 Ni\n0.495389 0.496485 0.718058 Ni\n0.250000 0.009351 0.999451 Ni\n0.495389 0.996485 0.781942 Ni\n0.995389 0.503515 0.281942 Ni\n0.500000 0.000000 0.500000 Ni\n0.504611 0.003515 0.218058 Ni\n0.750000 0.240526 0.385806 Ni\n0.250000 0.509351 0.500549 Ni\n0.500000 0.500000 0.000000 Ni\n0.000000 0.500000 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n0.250000 0.740985 0.116349 Sn\n0.250000 0.240985 0.383651 Sn\n0.750000 0.259015 0.883651 Sn\n0.750000 0.759015 0.616349 Sn\n0.750000 0.773084 0.357446 B\n0.250000 0.778234 0.363700 B\n0.250000 0.226916 0.642554 B\n0.250000 0.278234 0.136300 B\n0.250000 0.726916 0.857446 B\n0.750000 0.721766 0.863700 B\n0.750000 0.221766 0.636300 B\n0.750000 0.273084 0.142554 B\n0.490600 0.390130 0.421469 O\n0.999808 0.604967 0.142702 O\n0.750000 0.125335 0.141187 O\n0.009400 0.890130 0.078531 O\n0.250000 0.131265 0.141259 O\n0.250000 0.650235 0.955602 O\n0.999808 0.104967 0.357298 O\n0.509400 0.109870 0.921469 O\n0.750000 0.349765 0.044398 O\n0.750000 0.849502 0.262349 O\n0.750000 0.144813 0.734065 O\n0.990600 0.609870 0.578531 O\n0.250000 0.355187 0.234065 O\n0.250000 0.874665 0.858813 O\n0.499808 0.895033 0.642702 O\n0.250000 0.374665 0.641187 O\n0.250000 0.855187 0.265935 O\n0.750000 0.146753 0.540714 O\n0.750000 0.644813 0.765935 O\n0.000192 0.895033 0.642702 O\n0.750000 0.849765 0.455602 O\n0.500192 0.104967 0.357298 O\n0.490600 0.890130 0.078531 O\n0.500192 0.604967 0.142702 O\n0.000192 0.395033 0.857298 O\n0.250000 0.650498 0.762349 O\n0.499808 0.395033 0.857298 O\n0.990600 0.109870 0.921469 O\n0.250000 0.150498 0.737651 O\n0.750000 0.646753 0.959286 O\n0.009400 0.390130 0.421469 O\n0.509400 0.609870 0.578531 O\n0.750000 0.368735 0.641259 O\n0.250000 0.150235 0.544398 O\n0.250000 0.631265 0.358741 O\n0.750000 0.868735 0.858741 O\n0.250000 0.853247 0.459286 O\n0.750000 0.349502 0.237651 O\n0.250000 0.353247 0.040714 O\n0.750000 0.625335 0.358813 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Ni",
"Sn",
"B",
"O"
],
"chemical_system": "B-Ni-O-Sn",
"density": 5.4812465882359716,
"density_atomic": 0.10006165332171495,
"volume": 719.5563695965322,
"volume_molar": 6.018430197867919,
"formula_full": "Ni20 Sn4 B8 O40",
"formula_reduced": "Ni5Sn(BO5)2",
"formula_anonymous": "AB2C5D10",
"energy": -516.8881003700001,
"energy_per_atom": -7.179001394027779,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -438.58810037,
"band_gap": 2.5999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 40.0014917,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:02.866000Z",
"spacegroup": 62
},
{
"id": "mp-779891",
"created_at": "2022-09-04T14:41:25.278186Z",
"structure_string": "Li6 Mn5 Fe1 B6 O18\n1.0\n3.183307 0.000000 0.000000\n0.000000 8.279692 0.000000\n0.000000 0.009237 14.315932\nLi Mn Fe B O\n6 5 1 6 18\ndirect\n0.500000 0.707483 0.008804 Li\n0.500000 0.660721 0.641505 Li\n0.500000 0.634697 0.349764 Li\n0.500000 0.207165 0.508731 Li\n0.500000 0.158956 0.142277 Li\n0.500000 0.132947 0.849069 Li\n0.000000 0.826329 0.186028 Mn\n0.000000 0.808625 0.820136 Mn\n0.000000 0.365282 0.994179 Mn\n0.000000 0.325738 0.685907 Mn\n0.000000 0.307913 0.320118 Mn\n0.000000 0.862147 0.495963 Fe\n0.500000 0.999317 0.334826 B\n0.000000 0.999993 0.000029 B\n0.500000 0.998900 0.665477 B\n0.500000 0.500192 0.833139 B\n0.000000 0.501021 0.499308 B\n0.500000 0.500109 0.166688 B\n0.500000 0.986946 0.568598 O\n0.500000 0.984758 0.237655 O\n0.500000 0.862745 0.391303 O\n0.500000 0.860131 0.720016 O\n0.000000 0.845675 0.039128 O\n0.500000 0.652239 0.874573 O\n0.500000 0.650258 0.209855 O\n0.000000 0.638960 0.555988 O\n0.000000 0.518476 0.402729 O\n0.500000 0.489698 0.069798 O\n0.500000 0.486090 0.736116 O\n0.500000 0.361829 0.888501 O\n0.500000 0.360163 0.220167 O\n0.000000 0.347755 0.539480 O\n0.500000 0.152766 0.374999 O\n0.500000 0.149633 0.708298 O\n0.000000 0.135723 0.057732 O\n0.000000 0.018625 0.903115 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
"Li",
"Mn",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-Mn-O",
"density": 3.190778010185907,
"density_atomic": 0.09540918105516359,
"volume": 377.32217803217026,
"volume_molar": 6.311909077720858,
"formula_full": "Li6 Mn5 Fe1 B6 O18",
"formula_reduced": "Li6Mn5Fe(BO3)6",
"formula_anonymous": "AB5C6D6E18",
"energy": -284.41592289,
"energy_per_atom": -7.9004423025,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -261.45392289,
"band_gap": 2.6001000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 29.0541172,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:14.974000Z",
"spacegroup": 6
},
{
"id": "mp-1112158",
"created_at": "2022-09-04T14:47:15.370975Z",
"structure_string": "K2 Y1 Cu1 Cl6\n1.0\n0.000000 5.175400 5.175400\n5.175400 0.000000 5.175400\n5.175400 5.175400 0.000000\nK Y Cu Cl\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.500000 Cu\n0.254506 0.745494 0.745494 Cl\n0.745494 0.745494 0.254506 Cl\n0.745494 0.254506 0.254506 Cl\n0.745494 0.254506 0.745494 Cl\n0.254506 0.745494 0.254506 Cl\n0.254506 0.254506 0.745494 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Y",
"Cu",
"Cl"
],
"chemical_system": "Cl-Cu-K-Y",
"density": 2.655523590458152,
"density_atomic": 0.03606934367443918,
"volume": 277.24374721812796,
"volume_molar": 16.69600870577425,
"formula_full": "K2 Y1 Cu1 Cl6",
"formula_reduced": "K2YCuCl6",
"formula_anonymous": "ABC2D6",
"energy": -44.94555265,
"energy_per_atom": -4.494555265000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -41.26155265,
"band_gap": 2.6002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.54e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:01.223000Z",
"spacegroup": 225
},
{
"id": "mp-1426806",
"created_at": "2022-09-04T14:47:26.852693Z",
"structure_string": "Ti1 O2\n1.0\n7.034863 -1.497331 0.000000\n7.034863 1.497331 0.000000\n6.716164 0.000000 2.573798\nTi O\n1 2\ndirect\n0.000000 0.000000 0.000000 Ti\n0.379533 0.379533 0.379533 O\n0.620467 0.620467 0.620467 O\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Ti",
"O"
],
"chemical_system": "O-Ti",
"density": 2.4458624447973794,
"density_atomic": 0.055327792098461503,
"volume": 54.222297442507575,
"volume_molar": 10.884476917645621,
"formula_full": "Ti1 O2",
"formula_reduced": "TiO2",
"formula_anonymous": "AB2",
"energy": -27.84092198,
"energy_per_atom": -9.280307326666668,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.466921979999995,
"band_gap": 2.6004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005319,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:13.708000Z",
"spacegroup": 166
},
{
"id": "mp-1954",
"created_at": "2022-09-04T14:39:58.380626Z",
"structure_string": "P3 N5\n1.0\n-1.314541 2.245047 6.528765\n1.314541 -2.245047 6.528765\n1.314541 2.245047 -6.528765\nP N\n3 5\ndirect\n0.275835 0.817175 0.458659 P\n0.641484 0.182825 0.458659 P\n0.797871 0.500000 0.297871 P\n0.461884 0.726376 0.735508 N\n0.009131 0.273624 0.735508 N\n0.473798 0.396211 0.077587 N\n0.993931 0.000000 0.993931 N\n0.681376 0.603789 0.077587 N\n",
"nsites": 8,
"nelements": 2,
"elements": [
"P",
"N"
],
"chemical_system": "N-P",
"density": 3.510957854684606,
"density_atomic": 0.10380048566671768,
"volume": 77.07093033925081,
"volume_molar": 5.801649887589037,
"formula_full": "P3 N5",
"formula_reduced": "P3N5",
"formula_anonymous": "A3B5",
"energy": -61.31488171,
"energy_per_atom": -7.66436021375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -59.50988171,
"band_gap": 2.6005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.03e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:42.194000Z",
"spacegroup": 44
},
{
"id": "mp-780300",
"created_at": "2022-09-04T14:39:16.636652Z",
"structure_string": "Li4 V2 P8 H24 O36\n1.0\n11.543071 0.000000 0.000000\n0.000000 8.141215 0.000000\n0.000000 3.863727 8.090425\nLi V P H O\n4 2 8 24 36\ndirect\n0.750000 0.976088 0.575146 Li\n0.250000 0.750335 0.908778 Li\n0.750000 0.249665 0.091222 Li\n0.250000 0.023912 0.424854 Li\n0.750000 0.528406 0.739208 V\n0.250000 0.471594 0.260792 V\n0.486801 0.712136 0.643354 P\n0.013199 0.712136 0.643354 P\n0.500400 0.694962 0.161648 P\n0.999600 0.694962 0.161648 P\n0.000400 0.305038 0.838352 P\n0.499600 0.305038 0.838352 P\n0.986801 0.287864 0.356646 P\n0.513199 0.287864 0.356646 P\n0.817248 0.940344 0.865912 H\n0.682752 0.940344 0.865912 H\n0.490752 0.749058 0.872973 H\n0.009248 0.749058 0.872973 H\n0.818318 0.605677 0.995302 H\n0.681682 0.605677 0.995302 H\n0.817896 0.915453 0.281821 H\n0.682104 0.915453 0.281821 H\n0.482788 0.824248 0.335614 H\n0.017212 0.824248 0.335614 H\n0.183421 0.584120 0.495394 H\n0.316579 0.584120 0.495394 H\n0.816579 0.415880 0.504606 H\n0.683421 0.415880 0.504606 H\n0.982788 0.175752 0.664386 H\n0.517212 0.175752 0.664386 H\n0.317896 0.084547 0.718179 H\n0.182104 0.084547 0.718179 H\n0.318318 0.394323 0.004698 H\n0.181682 0.394323 0.004698 H\n0.990752 0.250942 0.127027 H\n0.509248 0.250942 0.127027 H\n0.317248 0.059656 0.134088 H\n0.182752 0.059656 0.134088 H\n0.431386 0.751610 0.785420 O\n0.068614 0.751610 0.785420 O\n0.750000 0.988265 0.281904 O\n0.250000 0.019497 0.207561 O\n0.416055 0.809535 0.486522 O\n0.083945 0.809535 0.486522 O\n0.883105 0.737988 0.634077 O\n0.616895 0.737988 0.634077 O\n0.750000 0.538855 0.980323 O\n0.533002 0.832078 0.235913 O\n0.966998 0.832078 0.235913 O\n0.458162 0.498033 0.693361 O\n0.041838 0.498033 0.693361 O\n0.925554 0.738796 0.008423 O\n0.574446 0.738796 0.008423 O\n0.372000 0.685767 0.133281 O\n0.128000 0.685767 0.133281 O\n0.250000 0.515094 0.484736 O\n0.750000 0.484906 0.515264 O\n0.628000 0.314233 0.866719 O\n0.872000 0.314233 0.866719 O\n0.425554 0.261204 0.991577 O\n0.074446 0.261204 0.991577 O\n0.958162 0.501967 0.306639 O\n0.541838 0.501967 0.306639 O\n0.466998 0.167922 0.764087 O\n0.033002 0.167922 0.764087 O\n0.250000 0.461145 0.019677 O\n0.116895 0.262012 0.365923 O\n0.383105 0.262012 0.365923 O\n0.916055 0.190465 0.513478 O\n0.583945 0.190465 0.513478 O\n0.750000 0.980503 0.792439 O\n0.250000 0.011735 0.718096 O\n0.931386 0.248390 0.214580 O\n0.568614 0.248390 0.214580 O\n",
"nsites": 74,
"nelements": 5,
"elements": [
"Li",
"V",
"P",
"H",
"O"
],
"chemical_system": "H-Li-O-P-V",
"density": 2.1351630904712464,
"density_atomic": 0.09733068781035988,
"volume": 760.2946374342116,
"volume_molar": 6.18729908878647,
"formula_full": "Li4 V2 P8 H24 O36",
"formula_reduced": "Li2VP4(H2O3)6",
"formula_anonymous": "AB2C4D12E18",
"energy": -475.01149588,
"energy_per_atom": -6.419074268648648,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -446.87949588,
"band_gap": 2.6006,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 5.995507,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.787000Z",
"spacegroup": 11
},
{
"id": "mp-759793",
"created_at": "2022-09-04T14:42:58.429324Z",
"structure_string": "Li4 Ti8 P12 O48\n1.0\n8.648610 0.000000 0.000000\n0.000000 8.709205 0.000000\n0.000000 0.000000 12.007163\nLi Ti P O\n4 8 12 48\ndirect\n0.534079 0.271202 0.817106 Li\n0.465921 0.728798 0.317106 Li\n0.034079 0.228798 0.317106 Li\n0.965921 0.771202 0.817106 Li\n0.505110 0.048386 0.379446 Ti\n0.498469 0.471696 0.616208 Ti\n0.501531 0.528304 0.116208 Ti\n0.494890 0.951614 0.879446 Ti\n0.998469 0.028304 0.116208 Ti\n0.005110 0.451614 0.879446 Ti\n0.994890 0.548386 0.379446 Ti\n0.001531 0.971696 0.616208 Ti\n0.712088 0.753487 0.501686 P\n0.646876 0.604663 0.855561 P\n0.641326 0.894308 0.144214 P\n0.353124 0.395337 0.355561 P\n0.358674 0.105692 0.644214 P\n0.287912 0.246513 0.001686 P\n0.212088 0.746513 0.001686 P\n0.146876 0.895337 0.355561 P\n0.141326 0.605692 0.644214 P\n0.853124 0.104663 0.855561 P\n0.858674 0.394308 0.144214 P\n0.787912 0.253487 0.501686 P\n0.686872 0.353966 0.575697 O\n0.687736 0.150186 0.424390 O\n0.681243 0.408903 0.154218 O\n0.675862 0.098391 0.844433 O\n0.588546 0.931613 0.025050 O\n0.593273 0.564527 0.974464 O\n0.589524 0.729419 0.176158 O\n0.596408 0.770044 0.826664 O\n0.603069 0.844503 0.423863 O\n0.609543 0.650663 0.576564 O\n0.567500 0.007898 0.227847 O\n0.571831 0.484736 0.777038 O\n0.428169 0.515264 0.277038 O\n0.432500 0.992102 0.727847 O\n0.390457 0.349337 0.076564 O\n0.396931 0.155497 0.923863 O\n0.410476 0.270581 0.676158 O\n0.403592 0.229956 0.326664 O\n0.406727 0.435473 0.474464 O\n0.411454 0.068387 0.525050 O\n0.318757 0.591097 0.654218 O\n0.324138 0.901609 0.344433 O\n0.313128 0.646034 0.075697 O\n0.312264 0.849814 0.924390 O\n0.187736 0.349814 0.924390 O\n0.186872 0.146034 0.075697 O\n0.175862 0.401609 0.344433 O\n0.181243 0.091097 0.654218 O\n0.093273 0.935473 0.474464 O\n0.088546 0.568387 0.525050 O\n0.096408 0.729956 0.326664 O\n0.089524 0.770581 0.676158 O\n0.109543 0.849337 0.076564 O\n0.103069 0.655497 0.923863 O\n0.071831 0.015264 0.277038 O\n0.067500 0.492102 0.727847 O\n0.932500 0.507898 0.227847 O\n0.928169 0.984736 0.777038 O\n0.896931 0.344503 0.423863 O\n0.890457 0.150663 0.576564 O\n0.910476 0.229419 0.176158 O\n0.903592 0.270044 0.826664 O\n0.911454 0.431613 0.025050 O\n0.906727 0.064527 0.974464 O\n0.824138 0.598391 0.844433 O\n0.818757 0.908903 0.154218 O\n0.812264 0.650186 0.424390 O\n0.813128 0.853966 0.575697 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Li",
"Ti",
"P",
"O"
],
"chemical_system": "Li-O-P-Ti",
"density": 2.846527574015162,
"density_atomic": 0.07960993391066817,
"volume": 904.4097446531306,
"volume_molar": 7.564559426412235,
"formula_full": "Li4 Ti8 P12 O48",
"formula_reduced": "LiTi2(PO4)3",
"formula_anonymous": "AB2C3D12",
"energy": -590.67384096,
"energy_per_atom": -8.203803346666668,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -557.69784096,
"band_gap": 2.6006,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:00.160000Z",
"spacegroup": 33
}
]
}