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"results": [
{
"id": "mp-802073",
"created_at": "2022-09-04T14:48:26.613025Z",
"structure_string": "Li2 V4 O3 F8\n1.0\n6.595100 0.000000 0.000000\n-2.122470 6.554670 0.000000\n-0.610378 -1.632942 4.844325\nLi V O F\n2 4 3 8\ndirect\n0.397898 0.669677 0.180444 Li\n0.602102 0.330323 0.819556 Li\n0.966387 0.903400 0.245125 V\n0.763962 0.350451 0.380127 V\n0.236038 0.649549 0.619872 V\n0.033613 0.096600 0.754875 V\n0.000000 0.000000 0.000000 O\n0.948030 0.733995 0.524877 O\n0.051970 0.266005 0.475123 O\n0.802928 0.488057 0.109084 F\n0.666071 0.954265 0.206541 F\n0.482674 0.380700 0.285224 F\n0.250818 0.802986 0.349185 F\n0.749182 0.197014 0.650815 F\n0.517326 0.619300 0.714776 F\n0.333929 0.045735 0.793459 F\n0.197072 0.511943 0.890916 F\n",
"nsites": 17,
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"elements": [
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"chemical_system": "F-Li-O-V",
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"formula_full": "Li2 V4 O3 F8",
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"spacegroup": 2
},
{
"id": "mp-802090",
"created_at": "2022-09-04T14:43:56.409988Z",
"structure_string": "Li8 Mn2 O4 F6\n1.0\n5.107011 0.000000 0.000000\n-0.658715 5.221650 0.000000\n-1.817027 -2.823594 6.902891\nLi Mn O F\n8 2 4 6\ndirect\n0.495503 0.255461 0.317974 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.510321 0.113293 0.090768 Li\n0.997101 0.082976 0.591569 Li\n0.002899 0.917024 0.408431 Li\n0.489679 0.886707 0.909232 Li\n0.504497 0.744539 0.682026 Li\n0.981368 0.305030 0.798861 Mn\n0.018632 0.694970 0.201139 Mn\n0.226237 0.826394 0.039890 O\n0.758522 0.760766 0.566811 O\n0.241478 0.239234 0.433189 O\n0.773763 0.173606 0.960110 O\n0.741239 0.990536 0.747230 F\n0.765375 0.608418 0.341143 F\n0.737827 0.384896 0.150056 F\n0.262173 0.615104 0.849944 F\n0.234625 0.391582 0.658857 F\n0.258761 0.009464 0.252770 F\n",
"nsites": 20,
"nelements": 4,
"elements": [
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"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 3.097660668280011,
"density_atomic": 0.10864867350041314,
"volume": 184.07955988458477,
"volume_molar": 5.542765103319094,
"formula_full": "Li8 Mn2 O4 F6",
"formula_reduced": "Li4MnO2F3",
"formula_anonymous": "AB2C3D4",
"energy": -42.61584424,
"energy_per_atom": -2.1307922120000002,
"energy_above_hull": null,
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"energy_uncorrected": -33.75984424,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 5.8820203,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:20.022000Z",
"spacegroup": 2
},
{
"id": "mp-802114",
"created_at": "2022-09-04T14:40:13.380375Z",
"structure_string": "Mn1 V1 P2 H2 O10\n1.0\n5.148896 0.000000 0.000000\n-0.806408 5.187304 0.000000\n-1.940915 -2.757235 6.399054\nMn V P H O\n1 1 2 2 10\ndirect\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 V\n0.103210 0.435434 0.223549 P\n0.896790 0.564566 0.776451 P\n0.312271 0.636218 0.332320 H\n0.687729 0.363782 0.667680 H\n0.419202 0.246583 0.723441 O\n0.910419 0.437371 0.379848 O\n0.069987 0.995643 0.655555 O\n0.576614 0.707599 0.060073 O\n0.994671 0.563033 0.117920 O\n0.005329 0.436967 0.882080 O\n0.423386 0.292401 0.939927 O\n0.930013 0.004357 0.344445 O\n0.089581 0.562629 0.620152 O\n0.580798 0.753417 0.276559 O\n",
"nsites": 16,
"nelements": 5,
"elements": [
"Mn",
"V",
"P",
"H",
"O"
],
"chemical_system": "H-Mn-O-P-V",
"density": 3.204621977153682,
"density_atomic": 0.09361563496964405,
"volume": 170.9116218160373,
"volume_molar": 6.432836525600397,
"formula_full": "Mn1 V1 P2 H2 O10",
"formula_reduced": "MnVP2(HO5)2",
"formula_anonymous": "ABC2D2E10",
"energy": -72.03289461,
"energy_per_atom": -4.502055913125,
"energy_above_hull": null,
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"energy_uncorrected": -63.65689461,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 5.5634348,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:51.963000Z",
"spacegroup": 2
},
{
"id": "mp-802127",
"created_at": "2022-09-04T14:40:29.000725Z",
"structure_string": "Li1 Mn1 V1 P2 H2 O10\n1.0\n5.223928 0.000000 0.000000\n-0.941923 5.261605 0.000000\n-1.726507 -2.960614 6.503697\nLi Mn V P H O\n1 1 1 2 2 10\ndirect\n0.622300 0.256233 0.152279 Li\n0.004111 0.008581 0.996516 Mn\n0.493450 0.492823 0.504622 V\n0.087763 0.410586 0.231405 P\n0.900202 0.583838 0.773438 P\n0.301274 0.596175 0.342771 H\n0.691085 0.374374 0.662231 H\n0.423918 0.257191 0.718533 O\n0.902440 0.429946 0.380763 O\n0.075609 0.011545 0.646685 O\n0.562033 0.675503 0.071394 O\n0.970039 0.517025 0.135396 O\n0.982515 0.459112 0.886083 O\n0.431905 0.312597 0.930878 O\n0.945498 0.995641 0.346465 O\n0.108277 0.577118 0.618486 O\n0.571068 0.768078 0.277526 O\n",
"nsites": 17,
"nelements": 6,
"elements": [
"Li",
"Mn",
"V",
"P",
"H",
"O"
],
"chemical_system": "H-Li-Mn-O-P-V",
"density": 3.1283621399873107,
"density_atomic": 0.09509839723801856,
"volume": 178.76221359915536,
"volume_molar": 6.332536546254706,
"formula_full": "Li1 Mn1 V1 P2 H2 O10",
"formula_reduced": "LiMnVP2(HO5)2",
"formula_anonymous": "ABCD2E2F10",
"energy": -71.70679466,
"energy_per_atom": -4.218046744705882,
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"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 6.7147768,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.512000Z",
"spacegroup": 1
},
{
"id": "mp-802184",
"created_at": "2022-09-04T14:41:54.597574Z",
"structure_string": "Li4 Mn2 O4 F2\n1.0\n-5.082266 0.000000 0.000000\n1.373501 -4.900621 0.000000\n-0.686750 2.450311 4.575592\nLi Mn O F\n4 2 4 2\ndirect\n0.500000 0.000657 0.998687 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.680118 0.639764 Li\n0.500000 0.321363 0.357273 Li\n0.000000 0.819579 0.360842 Mn\n0.000000 0.180421 0.639158 Mn\n0.234095 0.591654 0.344576 O\n0.765905 0.063770 0.344576 O\n0.765905 0.408346 0.655424 O\n0.234366 0.937574 0.653062 O\n0.248526 0.244592 0.000000 F\n0.751474 0.755408 0.000000 F\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Li",
"Mn",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 3.4917459147620775,
"density_atomic": 0.10529929064479522,
"volume": 113.96088165949237,
"volume_molar": 5.719070587393046,
"formula_full": "Li4 Mn2 O4 F2",
"formula_reduced": "Li2MnO2F",
"formula_anonymous": "ABC2D2",
"energy": -45.95833463,
"energy_per_atom": -3.8298612191666668,
"energy_above_hull": null,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:34.699000Z",
"spacegroup": 2
},
{
"id": "mp-8022",
"created_at": "2022-09-04T14:39:07.311946Z",
"structure_string": "Al2 O1\n1.0\n0.000000 2.845710 2.845710\n2.845710 0.000000 2.845710\n2.845710 2.845710 0.000000\nAl O\n2 1\ndirect\n0.250000 0.250000 0.250000 Al\n0.750000 0.750000 0.750000 Al\n0.000000 0.000000 0.000000 O\n",
"nsites": 3,
"nelements": 2,
"elements": [
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"O"
],
"chemical_system": "Al-O",
"density": 2.520648916971109,
"density_atomic": 0.06509075949266424,
"volume": 46.08949140220282,
"volume_molar": 9.251913492695838,
"formula_full": "Al2 O1",
"formula_reduced": "Al2O",
"formula_anonymous": "AB2",
"energy": -12.86371721,
"energy_per_atom": -4.287905736666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -12.17671721,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0033274,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:24.999000Z",
"spacegroup": 225
},
{
"id": "mp-802225",
"created_at": "2022-09-04T14:42:04.560829Z",
"structure_string": "Li6 Mn2 O1 F11\n1.0\n5.085687 0.000000 0.000000\n-2.515588 4.923272 0.000000\n0.000602 -2.965028 8.249148\nLi Mn O F\n6 2 1 11\ndirect\n0.205331 0.279549 0.064728 Li\n0.052396 0.710358 0.693746 Li\n0.971146 0.276634 0.328245 Li\n0.265540 0.741494 0.402925 Li\n0.755771 0.671918 0.938864 Li\n0.460134 0.297831 0.830021 Li\n0.735691 0.332853 0.567762 Mn\n0.517937 0.678499 0.180018 Mn\n0.787462 0.491460 0.378848 O\n0.284925 0.798079 0.223295 F\n0.778660 0.879053 0.692113 F\n0.687873 0.498169 0.136656 F\n0.712424 0.777417 0.473303 F\n0.242357 0.806093 0.982900 F\n0.318723 0.191232 0.534449 F\n0.777292 0.186494 0.028550 F\n0.330296 0.504194 0.873579 F\n0.151924 0.487619 0.614014 F\n0.214483 0.189203 0.281265 F\n0.722702 0.205535 0.765460 F\n",
"nsites": 20,
"nelements": 4,
"elements": [
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"O",
"F"
],
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"density": 3.0269556099538746,
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"volume": 206.54398580109049,
"volume_molar": 6.219184778128042,
"formula_full": "Li6 Mn2 O1 F11",
"formula_reduced": "Li6Mn2OF11",
"formula_anonymous": "AB2C6D11",
"energy": -84.30047692000001,
"energy_per_atom": -4.215023846,
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"updated_at": "2021-11-28T01:35:37.879000Z",
"spacegroup": 1
},
{
"id": "mp-802235",
"created_at": "2022-09-04T14:47:44.436940Z",
"structure_string": "Li3 Mn5 O1 F11\n1.0\n5.413030 0.000000 0.000000\n-2.674305 -5.060286 0.000000\n0.112290 2.933074 -8.960776\nLi Mn O F\n3 5 1 11\ndirect\n0.288762 0.725314 0.424177 Li\n0.712176 0.316066 0.555919 Li\n0.232717 0.303956 0.075099 Li\n0.761809 0.708874 0.930847 Mn\n0.464473 0.258809 0.824147 Mn\n0.975667 0.292214 0.329658 Mn\n0.031854 0.713072 0.675421 Mn\n0.541835 0.710658 0.170410 Mn\n0.518348 0.791686 0.980091 O\n0.532638 0.179254 0.288543 F\n0.020894 0.206424 0.772825 F\n0.577425 0.510096 0.618199 F\n0.922151 0.510144 0.874099 F\n0.974872 0.199490 0.529911 F\n0.452951 0.195362 0.024134 F\n0.035057 0.802946 0.476001 F\n0.057850 0.474287 0.130977 F\n0.432402 0.496938 0.372312 F\n0.476177 0.803049 0.717695 F\n0.989942 0.801359 0.229536 F\n",
"nsites": 20,
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"elements": [
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"O",
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],
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"density": 3.5213126860127137,
"density_atomic": 0.08148335031007671,
"volume": 245.44891593057977,
"volume_molar": 7.390639605616789,
"formula_full": "Li3 Mn5 O1 F11",
"formula_reduced": "Li3Mn5OF11",
"formula_anonymous": "AB3C5D11",
"energy": -110.61872456,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:38:17.249000Z",
"spacegroup": 1
},
{
"id": "mp-802236",
"created_at": "2022-09-04T14:40:52.819250Z",
"structure_string": "Mn5 O1 F11\n1.0\n5.538436 0.000000 0.000000\n-2.488915 -5.238744 0.000000\n0.042034 3.074998 -8.810869\nMn O F\n5 1 11\ndirect\n0.995373 0.674133 0.670037 Mn\n0.474728 0.268694 0.838540 Mn\n0.766599 0.707572 0.928583 Mn\n0.005984 0.349734 0.335121 Mn\n0.505783 0.668460 0.159217 Mn\n0.541911 0.844715 0.966696 O\n0.049752 0.170587 0.805363 F\n0.029862 0.917947 0.444037 F\n0.054812 0.523384 0.131056 F\n0.587714 0.261320 0.258105 F\n0.576418 0.422495 0.666817 F\n0.425155 0.522500 0.334309 F\n0.492314 0.143115 0.036229 F\n0.428544 0.695640 0.751165 F\n0.898771 0.542616 0.858874 F\n0.989948 0.181228 0.530160 F\n0.940096 0.758270 0.231956 F\n",
"nsites": 17,
"nelements": 3,
"elements": [
"Mn",
"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 3.2456456364550665,
"density_atomic": 0.06649911402663522,
"volume": 255.6425036458517,
"volume_molar": 9.055971418789014,
"formula_full": "Mn5 O1 F11",
"formula_reduced": "Mn5OF11",
"formula_anonymous": "AB5C11",
"energy": -90.26812359,
"energy_per_atom": -5.309889622941177,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:13.386000Z",
"spacegroup": 1
},
{
"id": "mp-8023",
"created_at": "2022-09-04T14:48:01.022642Z",
"structure_string": "Al1 O1\n1.0\n0.000000 2.238265 2.238265\n2.238265 0.000000 2.238265\n2.238265 2.238265 0.000000\nAl O\n1 1\ndirect\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 O\n",
"nsites": 2,
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"elements": [
"Al",
"O"
],
"chemical_system": "Al-O",
"density": 3.1824419169671163,
"density_atomic": 0.08917959363094626,
"volume": 22.426655230978525,
"volume_molar": 6.752823728847149,
"formula_full": "Al1 O1",
"formula_reduced": "AlO",
"formula_anonymous": "AB",
"energy": -11.79776811,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:38:28.094000Z",
"spacegroup": 225
},
{
"id": "mp-802313",
"created_at": "2022-09-04T14:46:42.114262Z",
"structure_string": "Li1 V1 Fe1 P2 H2 O10\n1.0\n5.216535 0.000000 0.000000\n-0.729339 5.250479 0.000000\n-1.945631 -2.851309 6.569425\nLi V Fe P H O\n1 1 1 2 2 10\ndirect\n0.619324 0.254504 0.154859 Li\n0.494493 0.493016 0.504243 V\n0.008579 0.009891 0.995766 Fe\n0.088261 0.414489 0.229434 P\n0.902400 0.581576 0.774099 P\n0.297108 0.590954 0.348631 H\n0.694461 0.378353 0.657197 H\n0.429026 0.257033 0.714589 O\n0.893465 0.429723 0.378560 O\n0.070850 0.007996 0.650243 O\n0.552969 0.674844 0.074748 O\n0.972644 0.534293 0.130208 O\n0.978990 0.439774 0.891369 O\n0.442859 0.313777 0.926220 O\n0.948551 0.997926 0.343425 O\n0.115909 0.577924 0.619927 O\n0.560881 0.764600 0.283943 O\n",
"nsites": 17,
"nelements": 6,
"elements": [
"Li",
"V",
"Fe",
"P",
"H",
"O"
],
"chemical_system": "Fe-H-Li-O-P-V",
"density": 3.1163938124770465,
"density_atomic": 0.09448013629589498,
"volume": 179.93200122784566,
"volume_molar": 6.373975521309291,
"formula_full": "Li1 V1 Fe1 P2 H2 O10",
"formula_reduced": "LiVFeP2(HO5)2",
"formula_anonymous": "ABCD2E2F10",
"energy": -72.65182585,
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"updated_at": "2021-11-28T01:37:44.461000Z",
"spacegroup": 1
},
{
"id": "mp-802343",
"created_at": "2022-09-04T14:40:20.645535Z",
"structure_string": "Cr5 Si4 O14\n1.0\n7.397741 0.000000 0.000000\n-2.966000 7.302521 0.000000\n-1.569824 -0.739740 5.399146\nCr Si O\n5 4 14\ndirect\n0.000000 0.000000 0.000000 Cr\n0.811782 0.074515 0.388294 Cr\n0.698407 0.644922 0.581288 Cr\n0.301593 0.355078 0.418712 Cr\n0.188218 0.925485 0.611706 Cr\n0.864498 0.497391 0.233412 Si\n0.390295 0.777747 0.209322 Si\n0.609705 0.222253 0.790678 Si\n0.135502 0.502609 0.766588 Si\n0.581609 0.861416 0.206653 O\n0.956688 0.784518 0.349337 O\n0.261056 0.547605 0.007945 O\n0.748753 0.413943 0.356366 O\n0.262021 0.009211 0.223015 O\n0.428504 0.660367 0.405105 O\n0.028477 0.315336 0.234981 O\n0.971523 0.684664 0.765019 O\n0.571496 0.339633 0.594895 O\n0.737979 0.990789 0.776985 O\n0.251247 0.586057 0.643634 O\n0.738944 0.452395 0.992055 O\n0.043312 0.215482 0.650663 O\n0.418391 0.138584 0.793347 O\n",
"nsites": 23,
"nelements": 3,
"elements": [
"Cr",
"Si",
"O"
],
"chemical_system": "Cr-O-Si",
"density": 3.3949014173150487,
"density_atomic": 0.07885528898186012,
"volume": 291.67352370353905,
"volume_molar": 7.636952242208299,
"formula_full": "Cr5 Si4 O14",
"formula_reduced": "Cr5(Si2O7)2",
"formula_anonymous": "A4B5C14",
"energy": -155.32015963,
"energy_per_atom": -6.753050418695652,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -135.70715963,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.9999576,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:03.789000Z",
"spacegroup": 2
}
]
}