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{
"id": "mp-756608",
"created_at": "2022-09-04T14:46:06.181893Z",
"structure_string": "Li4 Cr3 Ni2 Sb3 O16\n1.0\n3.052937 5.260954 0.000000\n-3.052937 5.260954 0.000000\n0.000000 0.121694 9.791791\nLi Cr Ni Sb O\n4 3 2 3 16\ndirect\n0.670558 0.670558 0.901644 Li\n0.010810 0.010810 0.006591 Li\n0.013173 0.013173 0.490461 Li\n0.335417 0.335417 0.370490 Li\n0.829856 0.336940 0.215024 Cr\n0.336940 0.829856 0.215024 Cr\n0.168215 0.168215 0.716550 Cr\n0.655309 0.655309 0.473175 Ni\n0.327681 0.327681 0.010870 Ni\n0.829290 0.829290 0.214679 Sb\n0.662053 0.168109 0.715785 Sb\n0.168109 0.662053 0.715785 Sb\n0.838584 0.312050 0.606227 O\n0.515998 0.515998 0.332290 O\n0.667767 0.667767 0.104680 O\n0.997211 0.997211 0.311720 O\n0.999323 0.999323 0.820334 O\n0.312050 0.838584 0.606227 O\n0.963437 0.519464 0.336555 O\n0.519464 0.963437 0.336555 O\n0.159934 0.159934 0.105822 O\n0.844648 0.844648 0.603181 O\n0.486528 0.032913 0.830088 O\n0.032913 0.486528 0.830088 O\n0.333636 0.333636 0.602854 O\n0.683543 0.152651 0.101271 O\n0.485777 0.485777 0.832605 O\n0.152651 0.683543 0.101271 O\n",
"nsites": 28,
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"elements": [
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],
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"density": 4.869657165148317,
"density_atomic": 0.0890191726694925,
"volume": 314.53898256230144,
"volume_molar": 6.764992955347731,
"formula_full": "Li4 Cr3 Ni2 Sb3 O16",
"formula_reduced": "Li4Cr3Ni2Sb3O16",
"formula_anonymous": "A2B3C3D4E16",
"energy": -196.57829523,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:26.216000Z",
"spacegroup": 8
},
{
"id": "mp-756609",
"created_at": "2022-09-04T14:40:27.917227Z",
"structure_string": "Mn1 Fe3 P4 O16\n1.0\n5.961671 0.000000 0.000000\n0.000000 4.900493 0.000000\n0.000000 0.073489 9.919276\nMn Fe P O\n1 3 4 16\ndirect\n0.000000 0.060333 0.281511 Mn\n0.000000 0.468092 0.773208 Fe\n0.500000 0.536609 0.223789 Fe\n0.500000 0.968336 0.727318 Fe\n0.500000 0.080643 0.403211 P\n0.500000 0.414849 0.902716 P\n0.000000 0.581001 0.099683 P\n0.000000 0.921297 0.596414 P\n0.500000 0.148387 0.552956 O\n0.300969 0.230103 0.328501 O\n0.699031 0.230103 0.328501 O\n0.000000 0.229250 0.617434 O\n0.000000 0.267371 0.119261 O\n0.298721 0.271950 0.827371 O\n0.701279 0.271950 0.827371 O\n0.500000 0.343705 0.052878 O\n0.000000 0.640133 0.947902 O\n0.795925 0.718617 0.171243 O\n0.204075 0.718617 0.171243 O\n0.500000 0.723355 0.880359 O\n0.500000 0.773711 0.380572 O\n0.799035 0.774812 0.670516 O\n0.200965 0.774812 0.670516 O\n0.000000 0.851967 0.445530 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Mn",
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"P",
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],
"chemical_system": "Fe-Mn-O-P",
"density": 3.451567590779971,
"density_atomic": 0.08281776167408347,
"volume": 289.792908125775,
"volume_molar": 7.271557016596521,
"formula_full": "Mn1 Fe3 P4 O16",
"formula_reduced": "MnFe3(PO4)4",
"formula_anonymous": "AB3C4D16",
"energy": -191.5957013,
"energy_per_atom": -7.983154220833334,
"energy_above_hull": null,
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"band_gap": 0.8286,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:05.310000Z",
"spacegroup": 6
},
{
"id": "mp-756610",
"created_at": "2022-09-04T14:48:31.076048Z",
"structure_string": "Li3 Mg1 Ni4 O8\n1.0\n5.081092 -2.935313 0.000000\n5.081092 2.935313 0.000000\n3.385381 0.000000 4.792991\nLi Mg Ni O\n3 1 4 8\ndirect\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.000000 0.500000 0.500000 Ni\n0.500000 0.500000 0.000000 Ni\n0.750004 0.265232 0.750004 O\n0.249996 0.734768 0.249996 O\n0.734768 0.249996 0.249996 O\n0.257095 0.257095 0.257095 O\n0.742905 0.742905 0.742905 O\n0.265232 0.750004 0.750004 O\n0.249996 0.249996 0.734768 O\n0.750004 0.750004 0.265232 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
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"Ni",
"O"
],
"chemical_system": "Li-Mg-Ni-O",
"density": 4.737522767194826,
"density_atomic": 0.11191077338233131,
"volume": 142.9710430588992,
"volume_molar": 5.38119841190445,
"formula_full": "Li3 Mg1 Ni4 O8",
"formula_reduced": "Li3Mg(NiO2)4",
"formula_anonymous": "AB3C4D8",
"energy": -96.39421582,
"energy_per_atom": -6.02463848875,
"energy_above_hull": null,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:39:47.516000Z",
"spacegroup": 166
},
{
"id": "mp-756611",
"created_at": "2022-09-04T14:48:21.769452Z",
"structure_string": "Li6 Mn6 Te2 O16\n1.0\n-1.782742 6.053512 -0.000630\n-1.784090 2.761943 5.385385\n10.513186 -0.178534 -0.111391\nLi Mn Te O\n6 6 2 16\ndirect\n0.250013 0.750004 0.750020 Li\n0.749988 0.249993 0.249979 Li\n0.750000 0.750005 0.750017 Li\n0.249998 0.249996 0.249983 Li\n0.249994 0.749988 0.249977 Li\n0.750002 0.250014 0.750019 Li\n0.999998 0.500007 0.000000 Mn\n0.500000 0.500002 0.000003 Mn\n0.500006 0.999996 0.000008 Mn\n0.499997 0.000015 0.500001 Mn\n0.000006 0.999993 0.499995 Mn\n0.000004 0.500000 0.500009 Mn\n0.499999 0.499985 0.499999 Te\n0.999999 0.999985 0.999999 Te\n0.636281 0.632343 0.900591 O\n0.136338 0.132360 0.400632 O\n0.863663 0.867638 0.599369 O\n0.363718 0.367655 0.099410 O\n0.169201 0.608305 0.385702 O\n0.669243 0.108276 0.885684 O\n0.607927 0.608585 0.385387 O\n0.107903 0.108527 0.885374 O\n0.108015 0.669021 0.885408 O\n0.608035 0.168965 0.385427 O\n0.330750 0.891726 0.114312 O\n0.830794 0.391697 0.614295 O\n0.892099 0.891475 0.114619 O\n0.392075 0.391418 0.614606 O\n0.391963 0.831042 0.614573 O\n0.891984 0.330985 0.114594 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
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"O"
],
"chemical_system": "Li-Mn-O-Te",
"density": 4.305034348087176,
"density_atomic": 0.08813561736055149,
"volume": 340.3845221537832,
"volume_molar": 6.83281168311807,
"formula_full": "Li6 Mn6 Te2 O16",
"formula_reduced": "Li3Mn3TeO8",
"formula_anonymous": "AB3C3D8",
"energy": -212.00204115,
"energy_per_atom": -7.066734705,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:39:04.317000Z",
"spacegroup": 166
},
{
"id": "mp-756613",
"created_at": "2022-09-04T14:41:10.457813Z",
"structure_string": "Li1 Nb1 Te2 W1 O12\n1.0\n5.197270 0.000000 0.000000\n-0.002106 5.381509 0.000000\n-0.031930 -0.389271 7.484732\nLi Nb Te W O\n1 1 2 1 12\ndirect\n0.000960 0.476968 0.758565 Li\n0.496185 0.505265 0.486102 Nb\n0.502193 0.510050 0.994707 Te\n0.996146 0.004760 0.496842 Te\n0.004761 0.010667 0.001565 W\n0.297735 0.195201 0.446399 O\n0.097795 0.006781 0.751059 O\n0.300928 0.809113 0.051154 O\n0.187194 0.703053 0.450677 O\n0.806795 0.700766 0.935235 O\n0.380015 0.506914 0.755358 O\n0.607346 0.507195 0.238217 O\n0.201204 0.309789 0.047872 O\n0.816398 0.310487 0.555731 O\n0.707601 0.212459 0.942089 O\n0.893161 0.008278 0.244531 O\n0.703582 0.807857 0.551094 O\n",
"nsites": 17,
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"elements": [
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"Te",
"W",
"O"
],
"chemical_system": "Li-Nb-O-Te-W",
"density": 5.797485588333163,
"density_atomic": 0.08120697194776072,
"volume": 209.3416315404034,
"volume_molar": 7.415792776849205,
"formula_full": "Li1 Nb1 Te2 W1 O12",
"formula_reduced": "LiNbTe2WO12",
"formula_anonymous": "ABCD2E12",
"energy": -124.43468865,
"energy_per_atom": -7.319687567647058,
"energy_above_hull": null,
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"band_gap": 1.7579000000000002,
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"updated_at": "2021-11-28T01:35:13.718000Z",
"spacegroup": 1
},
{
"id": "mp-756615",
"created_at": "2022-09-04T14:42:06.935108Z",
"structure_string": "Li6 Cr6 Ni2 O16\n1.0\n-0.000070 3.043592 -4.981952\n-3.312322 8.180914 4.998086\n5.147838 -1.526443 2.487924\nLi Cr Ni O\n6 6 2 16\ndirect\n0.999818 0.999904 0.499819 Li\n0.499822 0.499909 0.499819 Li\n0.250207 0.250019 0.500024 Li\n0.750182 0.749985 0.499975 Li\n0.500002 0.000098 0.500183 Li\n0.000007 0.500093 0.500184 Li\n0.251220 0.750411 0.999453 Cr\n0.998239 0.500000 0.000001 Cr\n0.251770 0.249589 0.000547 Cr\n0.751146 0.250472 0.999447 Cr\n0.498204 0.000000 0.000000 Cr\n0.751703 0.749527 0.000553 Cr\n0.499298 0.500001 0.000002 Ni\n0.999226 0.000000 0.000000 Ni\n0.887676 0.628537 0.772627 O\n0.387664 0.128560 0.772635 O\n0.115048 0.371461 0.227372 O\n0.615029 0.871438 0.227364 O\n0.656658 0.885472 0.787380 O\n0.156762 0.385520 0.787362 O\n0.392966 0.621368 0.785308 O\n0.892917 0.121459 0.785293 O\n0.127732 0.885807 0.785138 O\n0.627680 0.385846 0.785170 O\n0.342591 0.114192 0.214866 O\n0.842508 0.614155 0.214836 O\n0.607652 0.378631 0.214692 O\n0.107620 0.878541 0.214708 O\n0.869270 0.114528 0.212620 O\n0.369393 0.614480 0.212638 O\n",
"nsites": 30,
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"elements": [
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"O"
],
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"density": 4.191558106475088,
"density_atomic": 0.10416297059353469,
"volume": 288.0102192655984,
"volume_molar": 5.781460269119658,
"formula_full": "Li6 Cr6 Ni2 O16",
"formula_reduced": "Li3Cr3NiO8",
"formula_anonymous": "AB3C3D8",
"energy": -222.80448074,
"energy_per_atom": -7.426816024666667,
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"total_magnetization": 2.7e-05,
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"updated_at": "2021-11-28T01:35:31.852000Z",
"spacegroup": 166
},
{
"id": "mp-756616",
"created_at": "2022-09-04T14:44:59.541252Z",
"structure_string": "Li3 Nb4 Ni1 O12\n1.0\n2.593241 1.532070 4.735957\n-5.260081 3.113541 9.496981\n-2.627189 -1.441751 9.461878\nLi Nb Ni O\n3 4 1 12\ndirect\n0.285505 0.497839 0.284986 Li\n0.792834 0.502499 0.779702 Li\n0.779789 0.004466 0.783063 Li\n0.009190 0.511153 0.988493 Nb\n0.508680 0.499345 0.496068 Nb\n0.004628 0.001849 0.997499 Nb\n0.505234 0.001848 0.499536 Nb\n0.284796 0.990148 0.302671 Ni\n0.101495 0.826032 0.724277 O\n0.213104 0.607677 0.627253 O\n0.611540 0.682403 0.859652 O\n0.713668 0.874075 0.364485 O\n0.360242 0.803355 0.113119 O\n0.109669 0.314881 0.724892 O\n0.860699 0.691822 0.226289 O\n0.221461 0.123643 0.613594 O\n0.613546 0.176876 0.859937 O\n0.720980 0.376140 0.358146 O\n0.368985 0.324265 0.097168 O\n0.863553 0.189684 0.228770 O\n",
"nsites": 20,
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"elements": [
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],
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"density_atomic": 0.08905290760678641,
"volume": 224.58559228981164,
"volume_molar": 6.762430247186082,
"formula_full": "Li3 Nb4 Ni1 O12",
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"energy": -165.15075932999997,
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"updated_at": "2021-11-28T01:36:51.793000Z",
"spacegroup": 1
},
{
"id": "mp-756619",
"created_at": "2022-09-04T14:43:54.585297Z",
"structure_string": "Sr1 Li1 La7 Fe3 O16\n1.0\n5.500979 0.000000 0.000000\n0.000000 5.500979 0.000000\n0.000000 0.000000 12.795088\nSr Li La Fe O\n1 1 7 3 16\ndirect\n0.500000 0.500000 0.355789 Sr\n0.000000 0.000000 0.999154 Li\n0.000000 0.500000 0.136809 La\n0.000000 0.000000 0.358231 La\n0.000000 0.000000 0.642755 La\n0.000000 0.500000 0.865541 La\n0.500000 0.000000 0.136809 La\n0.500000 0.500000 0.640631 La\n0.500000 0.000000 0.865541 La\n0.000000 0.500000 0.497393 Fe\n0.500000 0.500000 0.004524 Fe\n0.500000 0.000000 0.497393 Fe\n0.000000 0.000000 0.182693 O\n0.000000 0.500000 0.319431 O\n0.000000 0.000000 0.817875 O\n0.000000 0.500000 0.681023 O\n0.250316 0.250316 0.504050 O\n0.250316 0.749684 0.504050 O\n0.250391 0.250391 0.998440 O\n0.250391 0.749610 0.998440 O\n0.500000 0.500000 0.165707 O\n0.500000 0.000000 0.681023 O\n0.500000 0.500000 0.822284 O\n0.500000 0.000000 0.319431 O\n0.749610 0.250391 0.998440 O\n0.749610 0.749610 0.998440 O\n0.749684 0.250316 0.504050 O\n0.749684 0.749684 0.504050 O\n",
"nsites": 28,
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"elements": [
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"Li",
"La",
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],
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"density": 6.391986993605334,
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"volume": 387.1892145660089,
"volume_molar": 8.327528395965528,
"formula_full": "Sr1 Li1 La7 Fe3 O16",
"formula_reduced": "SrLiLa7Fe3O16",
"formula_anonymous": "ABC3D7E16",
"energy": -230.0359425,
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"updated_at": "2021-11-28T01:36:37.396000Z",
"spacegroup": 99
},
{
"id": "mp-756620",
"created_at": "2022-09-04T14:41:53.653493Z",
"structure_string": "Li4 Ni4 B4 O12\n1.0\n4.375509 2.644548 0.000000\n-4.375509 2.644548 0.000000\n0.000000 0.274047 10.000461\nLi Ni B O\n4 4 4 12\ndirect\n0.648970 0.663332 0.833804 Li\n0.663332 0.648970 0.333804 Li\n0.345499 0.337281 0.584688 Li\n0.337281 0.345499 0.084688 Li\n0.979683 0.320065 0.369875 Ni\n0.670430 0.016965 0.118814 Ni\n0.320065 0.979683 0.869875 Ni\n0.016965 0.670430 0.618814 Ni\n0.999006 0.333677 0.873212 B\n0.660507 0.000763 0.624027 B\n0.333677 0.999006 0.373212 B\n0.000763 0.660507 0.124027 B\n0.026854 0.408777 0.162112 O\n0.911436 0.250331 0.577560 O\n0.742583 0.077321 0.910435 O\n0.581476 0.977977 0.327157 O\n0.730098 0.655406 0.134092 O\n0.655406 0.730098 0.634092 O\n0.346089 0.272344 0.385374 O\n0.272344 0.346089 0.885374 O\n0.408777 0.026854 0.662112 O\n0.250331 0.911436 0.077560 O\n0.077321 0.742583 0.410435 O\n0.977977 0.581476 0.827157 O\n",
"nsites": 24,
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"elements": [
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],
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"density": 3.571507802526243,
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"volume": 231.43554018521607,
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"formula_full": "Li4 Ni4 B4 O12",
"formula_reduced": "LiNiBO3",
"formula_anonymous": "ABCD3",
"energy": -169.68065223000002,
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"updated_at": "2021-11-28T01:35:30.844000Z",
"spacegroup": 9
},
{
"id": "mp-756622",
"created_at": "2022-09-04T14:42:06.668772Z",
"structure_string": "Li1 Y3 W1 O8\n1.0\n5.969194 0.000000 0.000000\n0.000000 5.944804 0.000000\n0.000000 2.789665 5.522749\nLi Y W O\n1 3 1 8\ndirect\n0.253660 0.500000 0.000000 Li\n0.508936 0.000000 0.500000 Y\n0.741162 0.500000 0.000000 Y\n0.241806 0.000000 0.000000 Y\n0.007867 0.500000 0.500000 W\n0.776987 0.303739 0.437599 O\n0.471482 0.221225 0.102890 O\n0.776987 0.696261 0.562401 O\n0.228814 0.762291 0.433820 O\n0.020984 0.656406 0.133757 O\n0.471482 0.778775 0.897110 O\n0.228814 0.237709 0.566180 O\n0.020984 0.343594 0.866243 O\n",
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"elements": [
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],
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"volume": 195.97854994855112,
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"formula_full": "Li1 Y3 W1 O8",
"formula_reduced": "LiY3WO8",
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"updated_at": "2021-11-28T01:35:32.409000Z",
"spacegroup": 3
},
{
"id": "mp-756623",
"created_at": "2022-09-04T14:46:25.359303Z",
"structure_string": "Li6 Ti4 Mn2 O12\n1.0\n-0.003321 -3.092412 5.055235\n6.240110 -3.000858 -0.102590\n3.480409 5.733388 0.030810\nLi Ti Mn O\n6 4 2 12\ndirect\n0.752070 0.326856 0.168112 Li\n0.248215 0.339416 0.165579 Li\n0.758431 0.986036 0.510127 Li\n0.260316 0.978856 0.509331 Li\n0.739943 0.687529 0.824104 Li\n0.241560 0.680905 0.823060 Li\n0.004122 0.007438 0.001730 Ti\n0.490509 0.008651 0.999063 Ti\n0.509452 0.658108 0.334159 Ti\n0.995876 0.659160 0.331596 Ti\n0.499991 0.333244 0.666696 Mn\n0.999990 0.333344 0.666719 Mn\n0.636597 0.996249 0.772140 O\n0.134722 0.993077 0.765940 O\n0.865175 0.673785 0.567252 O\n0.363292 0.670369 0.560972 O\n0.620128 0.690994 0.085856 O\n0.126078 0.688495 0.092832 O\n0.873857 0.978306 0.240350 O\n0.379828 0.975785 0.247374 O\n0.609140 0.367911 0.399888 O\n0.104632 0.370740 0.398020 O\n0.895297 0.295947 0.935491 O\n0.390777 0.298798 0.933608 O\n",
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"elements": [
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],
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"density": 3.77453712566954,
"density_atomic": 0.10197317771781324,
"volume": 235.35600769855725,
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"formula_full": "Li6 Ti4 Mn2 O12",
"formula_reduced": "Li3Ti2MnO6",
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:38.891000Z",
"spacegroup": 12
},
{
"id": "mp-756624",
"created_at": "2022-09-04T14:47:00.802770Z",
"structure_string": "Ba8 Sr4 I24\n1.0\n7.794053 0.000000 0.000000\n0.000000 8.678701 0.000000\n0.000000 0.000000 28.694510\nBa Sr I\n8 4 24\ndirect\n0.000000 0.250000 0.049513 Ba\n0.000000 0.750000 0.283854 Ba\n0.000000 0.250000 0.716146 Ba\n0.000000 0.750000 0.950487 Ba\n0.500000 0.250000 0.216146 Ba\n0.500000 0.250000 0.549513 Ba\n0.500000 0.750000 0.783854 Ba\n0.500000 0.750000 0.450487 Ba\n0.000000 0.250000 0.383442 Sr\n0.000000 0.750000 0.616558 Sr\n0.500000 0.250000 0.883442 Sr\n0.500000 0.750000 0.116558 Sr\n0.243919 0.583789 0.038949 I\n0.243919 0.083789 0.961051 I\n0.264303 0.585066 0.199661 I\n0.264303 0.085066 0.800339 I\n0.232401 0.565330 0.371554 I\n0.232401 0.065330 0.628446 I\n0.267599 0.565330 0.871554 I\n0.267599 0.065330 0.128446 I\n0.235697 0.085066 0.300339 I\n0.235697 0.585066 0.699661 I\n0.256081 0.083789 0.461051 I\n0.256081 0.583789 0.538949 I\n0.743919 0.416211 0.461051 I\n0.743919 0.916211 0.538949 I\n0.764303 0.414934 0.300339 I\n0.764303 0.914934 0.699661 I\n0.732401 0.434670 0.128446 I\n0.732401 0.934670 0.871554 I\n0.767599 0.434670 0.628446 I\n0.767599 0.934670 0.371554 I\n0.735697 0.914934 0.199661 I\n0.735697 0.414934 0.800339 I\n0.756081 0.916211 0.038949 I\n0.756081 0.416211 0.961051 I\n",
"nsites": 36,
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"elements": [
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"Sr",
"I"
],
"chemical_system": "Ba-I-Sr",
"density": 3.8454121369376204,
"density_atomic": 0.018547509700284966,
"volume": 1940.9613787368387,
"volume_molar": 32.468729534658095,
"formula_full": "Ba8 Sr4 I24",
"formula_reduced": "Ba2SrI6",
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"energy": -130.6866772,
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"total_magnetization": 0.0026317,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:47.160000Z",
"spacegroup": 60
}
]
}