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{
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{
"id": "mp-774610",
"created_at": "2022-09-04T14:48:05.554382Z",
"structure_string": "Li4 V2 Ni3 Sb3 O16\n1.0\n3.051366 5.267180 0.000000\n-3.051366 5.267180 0.000000\n0.000000 0.255633 9.731679\nLi V Ni Sb O\n4 2 3 3 16\ndirect\n0.679605 0.679605 0.112712 Li\n0.978916 0.978916 0.014870 Li\n0.992791 0.992791 0.495627 Li\n0.328491 0.328491 0.595516 Li\n0.678050 0.678050 0.501719 V\n0.362134 0.362134 0.035128 V\n0.831100 0.831100 0.784276 Ni\n0.164742 0.677146 0.293362 Ni\n0.677146 0.164742 0.293362 Ni\n0.334957 0.836016 0.786222 Sb\n0.836016 0.334957 0.786222 Sb\n0.174967 0.174967 0.286780 Sb\n0.327473 0.856254 0.400459 O\n0.516001 0.516001 0.665028 O\n0.663182 0.663182 0.898524 O\n0.003433 0.003433 0.684620 O\n0.010556 0.010556 0.193066 O\n0.856254 0.327473 0.400459 O\n0.507123 0.964148 0.662301 O\n0.964148 0.507123 0.662301 O\n0.156827 0.156827 0.898673 O\n0.836267 0.836267 0.405777 O\n0.048853 0.478876 0.148165 O\n0.478876 0.048853 0.148165 O\n0.334150 0.334150 0.391717 O\n0.172971 0.678603 0.901877 O\n0.490613 0.490613 0.141009 O\n0.678603 0.172971 0.901877 O\n",
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"formula_full": "Li4 V2 Ni3 Sb3 O16",
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"updated_at": "2021-11-28T01:38:23.315000Z",
"spacegroup": 8
},
{
"id": "mp-19864",
"created_at": "2022-09-04T14:48:05.565499Z",
"structure_string": "Ca2 Fe1 W1 O6\n1.0\n-2.817837 2.893239 3.923543\n2.817837 -2.893239 3.923543\n2.817837 2.893239 -3.923543\nCa Fe W O\n2 1 1 6\ndirect\n0.291056 0.749603 0.541453 Ca\n0.791850 0.250397 0.541453 Ca\n0.482453 0.500000 0.982453 Fe\n0.976500 0.000000 0.976500 W\n0.716813 0.753770 0.963043 O\n0.209273 0.246230 0.963043 O\n0.199671 0.252586 0.452258 O\n0.199671 0.747414 0.947085 O\n0.722356 0.230701 0.953057 O\n0.722356 0.769299 0.491654 O\n",
"nsites": 10,
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"elements": [
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],
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"density_atomic": 0.07815583620303031,
"volume": 127.94949789830633,
"volume_molar": 7.705298865149249,
"formula_full": "Ca2 Fe1 W1 O6",
"formula_reduced": "Ca2FeWO6",
"formula_anonymous": "ABC2D6",
"energy": -80.59492791,
"energy_per_atom": -8.059492791,
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"updated_at": "2021-11-28T01:38:24.715000Z",
"spacegroup": 44
},
{
"id": "mp-1326036",
"created_at": "2022-09-04T14:48:05.565694Z",
"structure_string": "Ca8 W16 O32\n1.0\n3.277011 5.655357 0.000000\n-3.277011 5.655357 0.000000\n0.000000 4.507082 21.670017\nCa W O\n8 16 32\ndirect\n0.651673 0.651673 0.028926 Ca\n0.122252 0.122252 0.125214 Ca\n0.898554 0.898554 0.281239 Ca\n0.370066 0.370066 0.374858 Ca\n0.624052 0.624052 0.626093 Ca\n0.498221 0.498221 0.498815 Ca\n0.884094 0.884094 0.873466 Ca\n0.752318 0.752318 0.751271 Ca\n0.627532 0.119485 0.124820 W\n0.246690 0.246690 0.251662 W\n0.119485 0.627532 0.124820 W\n0.160771 0.160771 0.528800 W\n0.870835 0.366515 0.374925 W\n0.587992 0.587992 0.220821 W\n0.422188 0.422188 0.777173 W\n0.366515 0.870835 0.374925 W\n0.123797 0.624340 0.625062 W\n0.831552 0.831552 0.470635 W\n0.624340 0.123797 0.625062 W\n0.885488 0.385601 0.874263 W\n0.385601 0.885488 0.874263 W\n0.085677 0.085677 0.723195 W\n0.002494 0.002494 0.001363 W\n0.361398 0.361398 0.969402 W\n0.272620 0.818234 0.062989 O\n0.924433 0.924433 0.177546 O\n0.818234 0.272620 0.062989 O\n0.828513 0.828513 0.067112 O\n0.427594 0.427594 0.182691 O\n0.515392 0.067094 0.314277 O\n0.426447 0.963037 0.189744 O\n0.165490 0.165490 0.436908 O\n0.067094 0.515392 0.314277 O\n0.321249 0.321249 0.066187 O\n0.076368 0.076368 0.317839 O\n0.963037 0.426447 0.189744 O\n0.812738 0.295945 0.565578 O\n0.680331 0.680331 0.425044 O\n0.684861 0.194345 0.435725 O\n0.421227 0.421227 0.678154 O\n0.295945 0.812738 0.565578 O\n0.574322 0.574322 0.316157 O\n0.306916 0.306916 0.571660 O\n0.194345 0.684861 0.435725 O\n0.940967 0.940967 0.677623 O\n0.058959 0.565725 0.814492 O\n0.952062 0.437918 0.684554 O\n0.688493 0.688493 0.925861 O\n0.565725 0.058959 0.814492 O\n0.826604 0.826604 0.570695 O\n0.570709 0.570709 0.825515 O\n0.437918 0.952062 0.684554 O\n0.176187 0.176187 0.934025 O\n0.196897 0.719260 0.938012 O\n0.085426 0.085426 0.815163 O\n0.719260 0.196897 0.938012 O\n",
"nsites": 56,
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"elements": [
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],
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"density": 7.802413746695024,
"density_atomic": 0.06972055807417218,
"volume": 803.2064221348376,
"volume_molar": 8.637539523985664,
"formula_full": "Ca8 W16 O32",
"formula_reduced": "Ca(WO2)2",
"formula_anonymous": "AB2C4",
"energy": -486.00858233,
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"updated_at": "2021-11-28T01:38:27.443000Z",
"spacegroup": 8
},
{
"id": "mp-1235117",
"created_at": "2022-09-04T14:48:05.571314Z",
"structure_string": "Li1 P4 Br12 O4\n1.0\n6.684284 -0.277425 -0.073755\n-0.446266 10.103718 -0.125553\n-0.126832 -0.126464 10.750304\nLi P Br O\n1 4 12 4\ndirect\n0.086622 0.050745 0.047812 Li\n0.390176 0.314848 0.244987 P\n0.614062 0.691750 0.745476 P\n0.899984 0.187843 0.744721 P\n0.110463 0.813424 0.245162 P\n0.806371 0.655693 0.586883 Br\n0.881911 0.990799 0.234851 Br\n0.299221 0.835927 0.431106 Br\n0.716325 0.152823 0.912981 Br\n0.200606 0.351696 0.403572 Br\n0.803911 0.662570 0.910737 Br\n0.383237 0.523292 0.742162 Br\n0.703071 0.127259 0.585510 Br\n0.115347 0.033761 0.760566 Br\n0.189499 0.335149 0.077280 Br\n0.305520 0.862023 0.048157 Br\n0.612746 0.485488 0.240268 Br\n0.531778 0.822635 0.744097 O\n0.998308 0.323967 0.740835 O\n0.472216 0.183904 0.242923 O\n0.993209 0.681902 0.235061 O\n",
"nsites": 21,
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"elements": [
"Li",
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"Br",
"O"
],
"chemical_system": "Br-Li-O-P",
"density": 2.644237718925151,
"density_atomic": 0.028985761138431734,
"volume": 724.493653960201,
"volume_molar": 20.77620363750029,
"formula_full": "Li1 P4 Br12 O4",
"formula_reduced": "LiP4(Br3O)4",
"formula_anonymous": "AB4C4D12",
"energy": -89.12124161000001,
"energy_per_atom": -4.243868648095239,
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"updated_at": "2021-11-28T01:38:27.306000Z",
"spacegroup": 1
},
{
"id": "mp-774635",
"created_at": "2022-09-04T14:48:05.572114Z",
"structure_string": "V3 Co1 P4 O16\n1.0\n5.891836 0.000000 0.000000\n0.000000 4.893577 0.000000\n0.000000 0.087167 10.022005\nV Co P O\n3 1 4 16\ndirect\n0.000000 0.479695 0.770467 V\n0.500000 0.544109 0.222970 V\n0.500000 0.976846 0.731120 V\n0.000000 0.036798 0.276498 Co\n0.500000 0.107256 0.400639 P\n0.500000 0.409269 0.906014 P\n0.000000 0.560421 0.094825 P\n0.000000 0.914350 0.595815 P\n0.500000 0.147746 0.550953 O\n0.300739 0.265431 0.328331 O\n0.699261 0.265431 0.328331 O\n0.000000 0.220026 0.623434 O\n0.000000 0.255451 0.110874 O\n0.296621 0.263132 0.832430 O\n0.703379 0.263132 0.832430 O\n0.500000 0.337694 0.056122 O\n0.000000 0.651887 0.949265 O\n0.790881 0.702287 0.170248 O\n0.209119 0.702287 0.170248 O\n0.500000 0.716488 0.882895 O\n0.500000 0.799552 0.370756 O\n0.796415 0.766637 0.672794 O\n0.203585 0.766637 0.672794 O\n0.000000 0.847437 0.449743 O\n",
"nsites": 24,
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"elements": [
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],
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"density_atomic": 0.0830576330652216,
"volume": 288.95598290350785,
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"formula_full": "V3 Co1 P4 O16",
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"energy": -196.10967268,
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"spacegroup": 6
},
{
"id": "mp-1245518",
"created_at": "2022-09-04T14:48:05.573930Z",
"structure_string": "Sr6 Y2 N6\n1.0\n8.253962 0.003838 0.000000\n-4.123655 7.143693 0.000000\n0.000000 0.000000 5.412764\nSr Y N\n6 2 6\ndirect\n0.923236 0.672647 0.250000 Sr\n0.750134 0.076996 0.250000 Sr\n0.326802 0.249988 0.250000 Sr\n0.076764 0.327353 0.750000 Sr\n0.249866 0.923004 0.750000 Sr\n0.673198 0.750012 0.750000 Sr\n0.666354 0.333218 0.750000 Y\n0.333646 0.666782 0.250000 Y\n0.902637 0.629445 0.750000 N\n0.727098 0.097359 0.750000 N\n0.369994 0.272915 0.750000 N\n0.097363 0.370555 0.250000 N\n0.272902 0.902641 0.250000 N\n0.630006 0.727085 0.250000 N\n",
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],
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"formula_full": "Sr6 Y2 N6",
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},
{
"id": "mp-1202096",
"created_at": "2022-09-04T14:48:05.574042Z",
"structure_string": "Co2 Re6 H44 N12 O28\n1.0\n-5.181355 -6.515234 0.000000\n-5.181355 6.515234 0.000000\n3.262853 0.000000 -15.096987\nCo Re H N O\n2 6 44 12 28\ndirect\n0.000000 0.500000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.136859 0.432603 0.639667 Re\n0.567397 0.863141 0.860333 Re\n0.863141 0.567397 0.360333 Re\n0.432603 0.136859 0.139667 Re\n0.042497 0.957503 0.750000 Re\n0.957503 0.042497 0.250000 Re\n0.591459 0.559565 0.682093 H\n0.440435 0.408541 0.817907 H\n0.408541 0.440435 0.317907 H\n0.559565 0.591459 0.182093 H\n0.732715 0.487631 0.644775 H\n0.512369 0.267285 0.855225 H\n0.267285 0.512369 0.355225 H\n0.487631 0.732715 0.144775 H\n0.200260 0.345189 0.939526 H\n0.654811 0.799740 0.560474 H\n0.799740 0.654811 0.060474 H\n0.345189 0.200260 0.439526 H\n0.776204 0.422183 0.860238 H\n0.577817 0.223796 0.639762 H\n0.223796 0.577817 0.139762 H\n0.422183 0.776204 0.360238 H\n0.095993 0.815380 0.044892 H\n0.184620 0.904007 0.455108 H\n0.904007 0.184620 0.955108 H\n0.815380 0.095993 0.544892 H\n0.931243 0.331130 0.845367 H\n0.668870 0.068757 0.654633 H\n0.068757 0.668870 0.154633 H\n0.331130 0.931243 0.345367 H\n0.256525 0.541732 0.924512 H\n0.458268 0.743475 0.575488 H\n0.743475 0.458268 0.075488 H\n0.541732 0.256525 0.424512 H\n0.165682 0.762689 0.952486 H\n0.237311 0.834318 0.547514 H\n0.834318 0.237311 0.047514 H\n0.762689 0.165682 0.452486 H\n0.307283 0.492285 0.022770 H\n0.507715 0.692717 0.477230 H\n0.692717 0.507715 0.977230 H\n0.492285 0.307283 0.522770 H\n0.952874 0.530893 0.836858 H\n0.469107 0.047126 0.663142 H\n0.047126 0.469107 0.163142 H\n0.530893 0.952874 0.336858 H\n0.966405 0.768778 0.949864 H\n0.231222 0.033595 0.550136 H\n0.033595 0.231222 0.050136 H\n0.768778 0.966405 0.449864 H\n0.064981 0.736793 0.985047 N\n0.263207 0.935019 0.514953 N\n0.935019 0.263207 0.014953 N\n0.736793 0.064981 0.485047 N\n0.904581 0.439937 0.871997 N\n0.560063 0.095419 0.628003 N\n0.095419 0.560063 0.128003 N\n0.439937 0.904581 0.371997 N\n0.213782 0.466602 0.968523 N\n0.533398 0.786218 0.531477 N\n0.786218 0.533398 0.031477 N\n0.466602 0.213782 0.468523 N\n0.996142 0.756228 0.777576 O\n0.243772 0.003858 0.722424 O\n0.003858 0.243772 0.222424 O\n0.756228 0.996142 0.277576 O\n0.611002 0.469959 0.639612 O\n0.530041 0.388998 0.860388 O\n0.388998 0.530041 0.360388 O\n0.469959 0.611002 0.139612 O\n0.918461 0.387466 0.634016 O\n0.612534 0.081539 0.865984 O\n0.081539 0.612534 0.365984 O\n0.387466 0.918461 0.134016 O\n0.186797 0.270904 0.571914 O\n0.729096 0.813203 0.928086 O\n0.813203 0.729096 0.428086 O\n0.270904 0.186797 0.071914 O\n0.208174 0.622184 0.602292 O\n0.377816 0.791826 0.897708 O\n0.791826 0.377816 0.397708 O\n0.622184 0.208174 0.102292 O\n0.231930 0.442622 0.749234 O\n0.557378 0.768070 0.750766 O\n0.768070 0.557378 0.250766 O\n0.442622 0.231930 0.249234 O\n0.895430 0.967308 0.659165 O\n0.032692 0.104570 0.840835 O\n0.104570 0.032692 0.340835 O\n0.967308 0.895430 0.159165 O\n",
"nsites": 92,
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"elements": [
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],
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"volume": 1019.2803317716948,
"volume_molar": 6.672010469378964,
"formula_full": "Co2 Re6 H44 N12 O28",
"formula_reduced": "CoRe3H22(N3O7)2",
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"energy": -584.28184907,
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},
{
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}