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{
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"results": [
{
"id": "mp-39511",
"created_at": "2022-09-04T14:47:40.423595Z",
"structure_string": "Li2 Ca2 Ta4 O12 F2\n1.0\n-3.676534 3.728825 5.220977\n3.676534 -3.728825 5.220977\n3.676534 3.728825 -5.220977\nLi Ca Ta O F\n2 2 4 12 2\ndirect\n0.000000 0.500000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.500000 0.500000 Ca\n0.500000 0.500000 0.000000 Ca\n0.000000 0.000000 0.000000 Ta\n0.500000 0.500000 0.500000 Ta\n0.500000 0.000000 0.000000 Ta\n0.500000 0.000000 0.500000 Ta\n0.817994 0.073839 0.139124 O\n0.814944 0.064944 0.750000 O\n0.817994 0.678869 0.744155 O\n0.434715 0.073839 0.755845 O\n0.565285 0.321131 0.639124 O\n0.573837 0.323837 0.250000 O\n0.434715 0.678869 0.360876 O\n0.426163 0.676163 0.750000 O\n0.565285 0.926161 0.244155 O\n0.182006 0.321131 0.255845 O\n0.182006 0.926161 0.860876 O\n0.185056 0.935056 0.250000 O\n0.119607 0.369607 0.750000 F\n0.880393 0.630393 0.250000 F\n",
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"formula_full": "Li2 Ca2 Ta4 O12 F2",
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"updated_at": "2021-11-28T01:38:16.242000Z",
"spacegroup": 74
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{
"id": "mp-1221959",
"created_at": "2022-09-04T14:41:07.653770Z",
"structure_string": "Mg2 Ti4 Mn2 O12\n1.0\n-2.575752 -4.461278 0.000938\n5.151461 0.000025 -0.001066\n2.573763 -1.487938 9.474771\nMg Ti Mn O\n2 4 2 12\ndirect\n0.322284 0.644524 0.033023 Mg\n0.822281 0.644535 0.533007 Mg\n0.572846 0.145799 0.281378 Ti\n0.072840 0.145818 0.781374 Ti\n0.927738 0.855329 0.216567 Ti\n0.427737 0.855320 0.716567 Ti\n0.679163 0.358420 0.961726 Mn\n0.179088 0.358401 0.461646 Mn\n0.303043 0.226211 0.133306 O\n0.803043 0.226220 0.633307 O\n0.923301 0.563895 0.132903 O\n0.423306 0.563889 0.632906 O\n0.640985 0.944120 0.132999 O\n0.140972 0.944105 0.633000 O\n0.193400 0.787921 0.369360 O\n0.693345 0.787912 0.869336 O\n0.594656 0.437388 0.369386 O\n0.094671 0.437400 0.869380 O\n0.842638 0.036372 0.369432 O\n0.342664 0.036422 0.869401 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 4.132666855097931,
"density_atomic": 0.09184479875578527,
"volume": 217.75865667885964,
"volume_molar": 6.556866411143035,
"formula_full": "Mg2 Ti4 Mn2 O12",
"formula_reduced": "MgTi2MnO6",
"formula_anonymous": "ABC2D6",
"energy": -175.659545,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:35:08.924000Z",
"spacegroup": 146
},
{
"id": "mp-1211314",
"created_at": "2022-09-04T14:42:08.094711Z",
"structure_string": "La8 Ti4 Co4 O24\n1.0\n-0.003168 5.696243 0.001457\n0.028061 0.003568 9.696889\n9.135833 -0.002089 3.249392\nLa Ti Co O\n8 4 4 24\ndirect\n0.453574 0.120787 0.130018 La\n0.452634 0.619820 0.631836 La\n0.547038 0.879993 0.868252 La\n0.546035 0.379032 0.370155 La\n0.954167 0.879107 0.370137 La\n0.953333 0.380235 0.869142 La\n0.047181 0.119990 0.630642 La\n0.046215 0.621055 0.129726 La\n0.999748 0.000383 0.000213 Ti\n0.999956 0.499955 0.499690 Ti\n0.500057 0.999664 0.499573 Ti\n0.500128 0.499851 0.000696 Ti\n0.999992 0.750007 0.750027 Co\n0.499939 0.750005 0.249946 Co\n0.999975 0.250025 0.250038 Co\n0.499967 0.249996 0.749978 Co\n0.716620 0.925199 0.122491 O\n0.717485 0.424940 0.623129 O\n0.282429 0.075100 0.876883 O\n0.283295 0.574870 0.377535 O\n0.217529 0.075214 0.376647 O\n0.217391 0.575281 0.877001 O\n0.782670 0.924728 0.623036 O\n0.782550 0.424804 0.123418 O\n0.024781 0.663594 0.578002 O\n0.024650 0.164564 0.077195 O\n0.975340 0.335588 0.422767 O\n0.975212 0.836518 0.921986 O\n0.524879 0.835550 0.422724 O\n0.524861 0.336628 0.922516 O\n0.475125 0.163180 0.577525 O\n0.475053 0.664286 0.077294 O\n0.198778 0.880320 0.163883 O\n0.200645 0.380433 0.663463 O\n0.799320 0.119763 0.836408 O\n0.801160 0.619928 0.335994 O\n0.700043 0.119278 0.336541 O\n0.700384 0.619567 0.836910 O\n0.299745 0.880237 0.663070 O\n0.300117 0.380527 0.163514 O\n",
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"elements": [
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],
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"density_atomic": 0.07934841691780493,
"volume": 504.10583542498415,
"volume_molar": 7.5894907471666215,
"formula_full": "La8 Ti4 Co4 O24",
"formula_reduced": "La2TiCoO6",
"formula_anonymous": "ABC2D6",
"energy": -351.31919313000003,
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"energy_uncorrected": -328.27919313,
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"updated_at": "2021-11-28T01:35:42.331000Z",
"spacegroup": 14
},
{
"id": "mp-1337025",
"created_at": "2022-09-04T14:39:20.401052Z",
"structure_string": "Ti4 Fe3 O12\n1.0\n-3.740314 3.740314 3.740314\n3.740314 -3.740314 3.740314\n3.740314 3.740314 -3.740314\nTi Fe O\n4 3 12\ndirect\n0.500000 0.500000 0.500000 Ti\n0.000000 0.500000 0.000000 Ti\n0.000000 0.000000 0.500000 Ti\n0.500000 0.000000 0.000000 Ti\n0.500000 0.500000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.197872 0.889008 0.691136 O\n0.197872 0.506736 0.308864 O\n0.802128 0.493264 0.691136 O\n0.308864 0.197872 0.506736 O\n0.889008 0.691136 0.197872 O\n0.110992 0.308864 0.802128 O\n0.308864 0.802128 0.110992 O\n0.506736 0.308864 0.197872 O\n0.802128 0.110992 0.308864 O\n0.691136 0.197872 0.889008 O\n0.691136 0.802128 0.493264 O\n0.493264 0.691136 0.802128 O\n",
"nsites": 19,
"nelements": 3,
"elements": [
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"Fe",
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],
"chemical_system": "Fe-O-Ti",
"density": 4.371326101097343,
"density_atomic": 0.0907756612405361,
"volume": 209.30720570191235,
"volume_molar": 6.634091867469425,
"formula_full": "Ti4 Fe3 O12",
"formula_reduced": "Ti4(FeO4)3",
"formula_anonymous": "A3B4C12",
"energy": -166.87689299,
"energy_per_atom": -8.782994367894736,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:24.257000Z",
"spacegroup": 204
},
{
"id": "mp-553878",
"created_at": "2022-09-04T14:45:29.272685Z",
"structure_string": "Th4 V16 O48\n1.0\n8.722696 0.000000 0.000000\n0.000000 8.722696 0.000000\n-4.361348 -4.361348 14.737751\nTh V O\n4 16 48\ndirect\n0.000442 0.500442 0.000883 Th\n0.750442 0.750442 0.500883 Th\n0.249558 0.249558 0.499117 Th\n0.499558 0.999558 0.999117 Th\n0.031100 0.535354 0.350315 V\n0.568483 0.567322 0.850779 V\n0.930785 0.935040 0.149685 V\n0.432678 0.717704 0.149221 V\n0.681517 0.182678 0.649221 V\n0.282296 0.283457 0.850779 V\n0.716543 0.431517 0.149221 V\n0.967704 0.466543 0.649221 V\n0.064960 0.781100 0.850315 V\n0.319215 0.814960 0.350315 V\n0.533457 0.318483 0.350779 V\n0.817322 0.032296 0.350779 V\n0.218900 0.214646 0.149685 V\n0.785354 0.069215 0.850315 V\n0.185040 0.968900 0.649685 V\n0.464646 0.680785 0.649685 V\n0.775779 0.969150 0.070805 O\n0.058343 0.620923 0.751181 O\n0.870923 0.442838 0.251181 O\n0.247927 0.879735 0.890674 O\n0.615157 0.249913 0.109065 O\n0.295026 0.101655 0.070805 O\n0.634843 0.500087 0.390935 O\n0.451040 0.288864 0.428435 O\n0.087828 0.087828 0.175656 O\n0.585404 0.585404 0.170809 O\n0.499913 0.243908 0.609065 O\n0.379077 0.307162 0.248819 O\n0.954974 0.648345 0.429195 O\n0.711136 0.022605 0.571565 O\n0.977395 0.139571 0.428435 O\n0.337828 0.837828 0.675656 O\n0.557162 0.619742 0.748819 O\n0.030850 0.704974 0.929195 O\n0.493908 0.859152 0.109065 O\n0.219150 0.045026 0.570805 O\n0.474221 0.780850 0.429195 O\n0.607253 0.739061 0.609326 O\n0.162172 0.662172 0.324344 O\n0.898345 0.224221 0.929195 O\n0.989061 0.752073 0.109326 O\n0.538864 0.727395 0.928435 O\n0.002073 0.870265 0.609326 O\n0.260939 0.997927 0.390674 O\n0.109152 0.365157 0.609065 O\n0.835404 0.335404 0.670809 O\n0.351655 0.525779 0.570805 O\n0.869742 0.941657 0.248819 O\n0.798960 0.461136 0.071565 O\n0.664596 0.164596 0.329191 O\n0.120265 0.357253 0.109326 O\n0.414596 0.414596 0.829191 O\n0.191657 0.129077 0.748819 O\n0.750087 0.506092 0.890935 O\n0.756092 0.890848 0.390935 O\n0.692838 0.130258 0.751181 O\n0.272605 0.610429 0.071565 O\n0.642747 0.010939 0.890674 O\n0.140848 0.384843 0.890935 O\n0.380258 0.808343 0.251181 O\n0.912172 0.912172 0.824344 O\n0.389571 0.201040 0.928435 O\n0.129735 0.392747 0.390674 O\n0.860429 0.548960 0.571565 O\n",
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],
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"density": 3.7187376395681055,
"density_atomic": 0.060642378154994805,
"volume": 1121.328055872083,
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"formula_full": "Th4 V16 O48",
"formula_reduced": "ThV4O12",
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"energy": -597.2519934400001,
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"updated_at": "2021-11-28T01:37:00.763000Z",
"spacegroup": 88
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{
"id": "mp-5152",
"created_at": "2022-09-04T14:46:57.975830Z",
"structure_string": "La8 Si4 O20\n1.0\n7.726178 0.000000 0.000000\n0.000000 7.014510 0.000000\n0.000000 3.051927 8.844473\nLa Si O\n8 4 20\ndirect\n0.126437 0.731042 0.490668 La\n0.626437 0.768958 0.509332 La\n0.873563 0.268958 0.509332 La\n0.373563 0.231042 0.490668 La\n0.659841 0.904818 0.889025 La\n0.159841 0.595182 0.110975 La\n0.340159 0.095182 0.110975 La\n0.840159 0.404818 0.889025 La\n0.072139 0.957199 0.799619 Si\n0.572139 0.542801 0.200381 Si\n0.927861 0.042801 0.200381 Si\n0.427861 0.457199 0.799619 Si\n0.873895 0.549245 0.610055 O\n0.373895 0.950755 0.389945 O\n0.126105 0.450755 0.389945 O\n0.626105 0.049245 0.610055 O\n0.232737 0.949935 0.912599 O\n0.732737 0.550065 0.087401 O\n0.767263 0.050065 0.087401 O\n0.267263 0.449935 0.912599 O\n0.131376 0.003746 0.621627 O\n0.631376 0.496254 0.378373 O\n0.868624 0.996254 0.378373 O\n0.368624 0.503746 0.621627 O\n0.577309 0.632773 0.787979 O\n0.077309 0.867227 0.212021 O\n0.422691 0.367227 0.212021 O\n0.922691 0.132773 0.787979 O\n0.537760 0.243882 0.868807 O\n0.037760 0.256118 0.131193 O\n0.462240 0.756118 0.131193 O\n0.962240 0.743882 0.868807 O\n",
"nsites": 32,
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"elements": [
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],
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"density": 5.347397590345886,
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"volume": 479.329334943441,
"volume_molar": 9.020589766958087,
"formula_full": "La8 Si4 O20",
"formula_reduced": "La2SiO5",
"formula_anonymous": "AB2C5",
"energy": -281.05978752,
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"updated_at": "2021-11-28T01:37:48.174000Z",
"spacegroup": 14
},
{
"id": "mp-1218285",
"created_at": "2022-09-04T14:44:11.304283Z",
"structure_string": "Sr1 Eu1 Sc1 O4\n1.0\n-2.879110 -2.877930 0.000000\n-2.879110 2.877930 0.000000\n-2.879110 0.000000 -6.226641\nSr Eu Sc O\n1 1 1 4\ndirect\n0.142839 0.142839 0.714323 Sr\n0.859969 0.859969 0.280061 Eu\n0.501629 0.501629 0.996742 Sc\n0.331396 0.331396 0.337208 O\n0.677508 0.677508 0.644983 O\n0.493329 0.993329 0.013342 O\n0.993329 0.493329 0.013342 O\n",
"nsites": 7,
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"elements": [
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],
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"density": 5.608882178232203,
"density_atomic": 0.06783842135382476,
"volume": 103.18636342508782,
"volume_molar": 8.877182929405636,
"formula_full": "Sr1 Eu1 Sc1 O4",
"formula_reduced": "SrEuScO4",
"formula_anonymous": "ABCD4",
"energy": -61.48193524,
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"updated_at": "2021-11-28T01:36:28.377000Z",
"spacegroup": 107
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{
"id": "mp-541806",
"created_at": "2022-09-04T14:43:41.155378Z",
"structure_string": "Rb4 Nb11 O30\n1.0\n14.880044 -3.807336 0.000000\n14.880044 3.807336 0.000000\n13.905866 0.000000 6.522147\nRb Nb O\n4 11 30\ndirect\n0.732706 0.732706 0.732706 Rb\n0.267294 0.267294 0.267294 Rb\n0.452255 0.452255 0.452255 Rb\n0.547745 0.547745 0.547745 Rb\n0.195884 0.195884 0.695982 Nb\n0.195884 0.695982 0.195884 Nb\n0.695982 0.195884 0.195884 Nb\n0.804116 0.804116 0.304018 Nb\n0.804116 0.304018 0.804116 Nb\n0.304018 0.804116 0.804116 Nb\n0.100135 0.100135 0.100135 Nb\n0.899865 0.899865 0.899865 Nb\n0.000000 0.500000 0.000000 Nb\n0.500000 0.000000 0.000000 Nb\n0.000000 0.000000 0.500000 Nb\n0.193152 0.193152 0.821763 O\n0.193152 0.821763 0.193152 O\n0.821763 0.193152 0.193152 O\n0.806848 0.806848 0.178237 O\n0.806848 0.178237 0.806848 O\n0.178237 0.806848 0.806848 O\n0.998268 0.371352 0.998268 O\n0.371352 0.998268 0.998268 O\n0.998268 0.998268 0.371352 O\n0.628648 0.001732 0.001732 O\n0.001732 0.001732 0.628648 O\n0.001732 0.628648 0.001732 O\n0.877146 0.303828 0.877146 O\n0.303828 0.877146 0.877146 O\n0.877146 0.877146 0.303828 O\n0.696172 0.122854 0.122854 O\n0.122854 0.122854 0.696172 O\n0.122854 0.696172 0.122854 O\n0.480644 0.480644 0.132081 O\n0.480644 0.132081 0.480644 O\n0.132081 0.480644 0.480644 O\n0.519356 0.519356 0.867919 O\n0.519356 0.867919 0.519356 O\n0.867919 0.519356 0.519356 O\n0.298385 0.298385 0.927069 O\n0.298385 0.927069 0.298385 O\n0.927069 0.298385 0.298385 O\n0.701615 0.701615 0.072931 O\n0.701615 0.072931 0.701615 O\n0.072931 0.701615 0.701615 O\n",
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"formula_full": "Rb4 Nb11 O30",
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"energy": -395.24223563,
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{
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