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{
"id": "mp-1020606",
"created_at": "2022-09-04T14:40:15.998842Z",
"structure_string": "Sr4 Be8 P8 O32\n1.0\n9.079055 0.000000 0.000000\n0.000000 8.077015 0.000000\n0.000000 0.022201 8.510744\nSr Be P O\n4 8 8 32\ndirect\n0.412649 0.744262 0.609088 Sr\n0.912649 0.255738 0.890912 Sr\n0.587351 0.255738 0.390912 Sr\n0.087351 0.744262 0.109088 Sr\n0.418745 0.571360 0.226446 Be\n0.918745 0.428640 0.273554 Be\n0.581255 0.428640 0.773554 Be\n0.081255 0.571360 0.726446 Be\n0.193116 0.073683 0.436554 Be\n0.693116 0.926317 0.063446 Be\n0.806884 0.926317 0.563446 Be\n0.306884 0.073683 0.936554 Be\n0.195539 0.436329 0.433175 P\n0.695539 0.563671 0.066825 P\n0.804461 0.563671 0.566825 P\n0.304461 0.436329 0.933175 P\n0.085725 0.937668 0.730956 P\n0.585725 0.062332 0.769044 P\n0.914275 0.062332 0.269044 P\n0.414275 0.937668 0.230956 P\n0.181933 0.561317 0.570614 O\n0.681933 0.438683 0.929386 O\n0.818067 0.438683 0.429386 O\n0.318067 0.561317 0.070614 O\n0.407106 0.759051 0.300319 O\n0.907106 0.240949 0.199681 O\n0.592894 0.240949 0.699681 O\n0.092894 0.759051 0.800319 O\n0.357059 0.452497 0.370991 O\n0.857059 0.547503 0.129009 O\n0.642941 0.547503 0.629009 O\n0.142941 0.452497 0.870991 O\n0.164080 0.260576 0.490039 O\n0.664080 0.739424 0.009961 O\n0.835920 0.739424 0.509961 O\n0.335920 0.260576 0.990039 O\n0.586966 0.509491 0.199132 O\n0.086966 0.490509 0.300868 O\n0.413034 0.490509 0.800868 O\n0.913034 0.509491 0.699132 O\n0.427332 0.005898 0.806571 O\n0.927332 0.994102 0.693429 O\n0.572668 0.994102 0.193429 O\n0.072668 0.005898 0.306571 O\n0.187268 0.944578 0.586156 O\n0.687268 0.055422 0.913844 O\n0.812732 0.055422 0.413844 O\n0.312732 0.944578 0.086156 O\n0.361687 0.055194 0.364508 O\n0.861687 0.944806 0.135492 O\n0.638313 0.944806 0.635492 O\n0.138313 0.055194 0.864508 O\n",
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"elements": [
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"density": 3.145831697625087,
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"formula_full": "Sr4 Be8 P8 O32",
"formula_reduced": "SrBe2(PO4)2",
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"updated_at": "2021-11-28T01:34:54.277000Z",
"spacegroup": 14
},
{
"id": "mp-1176673",
"created_at": "2022-09-04T14:40:15.999442Z",
"structure_string": "Na10 Ni4 P4 C4 O28\n1.0\n6.634990 0.000000 0.000000\n0.000000 8.937917 0.000000\n0.000000 0.215882 10.395765\nNa Ni P C O\n10 4 4 4 28\ndirect\n0.750000 0.913634 0.856122 Na\n0.993803 0.743361 0.616770 Na\n0.506197 0.743361 0.616770 Na\n0.986940 0.735226 0.133089 Na\n0.513060 0.735226 0.133089 Na\n0.493803 0.256639 0.383230 Na\n0.006197 0.256639 0.383230 Na\n0.486940 0.264774 0.866911 Na\n0.013060 0.264774 0.866911 Na\n0.250000 0.086366 0.143878 Na\n0.250000 0.645098 0.358101 Ni\n0.250000 0.651085 0.859808 Ni\n0.750000 0.354902 0.641899 Ni\n0.750000 0.348915 0.140192 Ni\n0.750000 0.576783 0.392902 P\n0.750000 0.583034 0.894343 P\n0.250000 0.423217 0.607098 P\n0.250000 0.416966 0.105657 P\n0.250000 0.927001 0.383703 C\n0.250000 0.931934 0.895947 C\n0.750000 0.072999 0.616297 C\n0.750000 0.068066 0.104053 C\n0.750000 0.930691 0.613656 O\n0.750000 0.926902 0.085239 O\n0.250000 0.859286 0.272562 O\n0.250000 0.874183 0.782963 O\n0.250000 0.838873 0.483995 O\n0.250000 0.837114 0.993914 O\n0.938278 0.670077 0.355751 O\n0.561722 0.670077 0.355751 O\n0.936431 0.680842 0.857190 O\n0.563569 0.680842 0.857190 O\n0.250000 0.576452 0.674361 O\n0.250000 0.567435 0.175755 O\n0.750000 0.549252 0.542670 O\n0.750000 0.550860 0.042986 O\n0.250000 0.450748 0.457330 O\n0.250000 0.449140 0.957014 O\n0.750000 0.423548 0.325639 O\n0.750000 0.432565 0.824245 O\n0.438278 0.329923 0.644249 O\n0.061722 0.329923 0.644249 O\n0.436431 0.319158 0.142810 O\n0.063569 0.319158 0.142810 O\n0.750000 0.161127 0.516005 O\n0.750000 0.162886 0.006086 O\n0.750000 0.140714 0.727438 O\n0.750000 0.125817 0.217037 O\n0.250000 0.069309 0.386344 O\n0.250000 0.073098 0.914761 O\n",
"nsites": 50,
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"elements": [
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"density": 2.921343241159375,
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"volume": 616.4999469623385,
"volume_molar": 7.4252989182794735,
"formula_full": "Na10 Ni4 P4 C4 O28",
"formula_reduced": "Na5Ni2P2(CO7)2",
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"energy": -341.53375296,
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"updated_at": "2021-11-28T01:34:59.249000Z",
"spacegroup": 11
},
{
"id": "mp-1076157",
"created_at": "2022-09-04T14:40:16.004149Z",
"structure_string": "Mg4 Fe4 O10\n1.0\n-2.660135 2.708557 6.879473\n2.660135 -2.708557 6.879473\n2.660135 2.708557 -6.879473\nMg Fe O\n4 4 10\ndirect\n0.340729 0.893142 0.469206 Mg\n0.576064 0.106858 0.447586 Mg\n0.840729 0.371523 0.447586 Mg\n0.076064 0.628477 0.469206 Mg\n0.013039 0.000000 0.013039 Fe\n0.513039 0.500000 0.013039 Fe\n0.693164 0.716738 0.909902 Fe\n0.193164 0.283262 0.976426 Fe\n0.311963 0.298558 0.526066 O\n0.227508 0.701442 0.013406 O\n0.811963 0.285897 0.013406 O\n0.727508 0.714103 0.526066 O\n0.940535 0.994582 0.220751 O\n0.226169 0.005418 0.945953 O\n0.440535 0.219784 0.945953 O\n0.726169 0.780216 0.220751 O\n0.334829 0.622638 0.457468 O\n0.834829 0.377362 0.712191 O\n",
"nsites": 18,
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"elements": [
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"Fe",
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],
"chemical_system": "Fe-Mg-O",
"density": 4.025043917395069,
"density_atomic": 0.09078533206698534,
"volume": 198.26991420507028,
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"formula_full": "Mg4 Fe4 O10",
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"energy": -128.44171004,
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"updated_at": "2021-11-28T01:34:54.049000Z",
"spacegroup": 46
},
{
"id": "mp-1246560",
"created_at": "2022-09-04T14:40:16.006632Z",
"structure_string": "La3 Mg2 V1 S8\n1.0\n6.994141 -0.007967 4.025801\n2.327107 6.416145 4.019941\n-0.006001 -0.011601 8.062036\nLa Mg V S\n3 2 1 8\ndirect\n0.500052 0.500063 0.499973 La\n0.500025 0.499954 0.999997 La\n0.999959 0.500034 0.500019 La\n0.874780 0.877020 0.873832 Mg\n0.125216 0.122975 0.126167 Mg\n0.499995 0.999996 0.500010 V\n0.727087 0.779792 0.727204 S\n0.273356 0.219636 0.734046 S\n0.250682 0.745810 0.251545 S\n0.735780 0.221879 0.271336 S\n0.749294 0.254168 0.748450 S\n0.264206 0.778119 0.728663 S\n0.272904 0.220187 0.272816 S\n0.726666 0.780362 0.265944 S\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "La-Mg-S-V",
"density": 3.5418468139208716,
"density_atomic": 0.038641003195332146,
"volume": 362.3094340804073,
"volume_molar": 15.58484579077253,
"formula_full": "La3 Mg2 V1 S8",
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"formula_anonymous": "AB2C3D8",
"energy": -86.13936182,
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"spacegroup": 166
},
{
"id": "mp-1335753",
"created_at": "2022-09-04T14:40:16.009058Z",
"structure_string": "Sr4 Co2 Cu4 O14\n1.0\n-2.569781 2.585921 12.318716\n2.569781 -2.585921 12.318716\n2.569781 2.585921 -12.318716\nSr Co Cu O\n4 2 4 14\ndirect\n0.646317 0.626914 0.977361 Sr\n0.353683 0.331044 0.980597 Sr\n0.149553 0.126914 0.980597 Sr\n0.850447 0.831044 0.977361 Sr\n0.184221 0.771933 0.456154 Co\n0.815779 0.271933 0.587712 Co\n0.559662 0.037796 0.480617 Cu\n0.440338 0.920955 0.478134 Cu\n0.057178 0.537796 0.478134 Cu\n0.942822 0.420955 0.480617 Cu\n0.845288 0.639061 0.984349 O\n0.154712 0.139061 0.793773 O\n0.325969 0.304996 0.481331 O\n0.674031 0.155362 0.979027 O\n0.323666 0.804996 0.979027 O\n0.676334 0.655362 0.481331 O\n0.825374 0.804174 0.478988 O\n0.174626 0.653614 0.978800 O\n0.825186 0.304174 0.978800 O\n0.174814 0.153614 0.478988 O\n0.190089 0.658053 0.485343 O\n0.809911 0.295253 0.467964 O\n0.672711 0.158053 0.467964 O\n0.327289 0.795253 0.485343 O\n",
"nsites": 24,
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"elements": [
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],
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"density": 4.800019530958946,
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"formula_full": "Sr4 Co2 Cu4 O14",
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"energy": -146.16687428,
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"spacegroup": 46
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{
"id": "mp-1043176",
"created_at": "2022-09-04T14:40:16.011670Z",
"structure_string": "Mg4 Ni4 Sb4 P8 O36\n1.0\n6.490832 0.000000 0.000000\n0.000000 7.314082 0.000000\n0.000000 0.000000 14.566983\nMg Ni Sb P O\n4 4 4 8 36\ndirect\n0.250000 0.444780 0.303602 Mg\n0.250000 0.055220 0.803602 Mg\n0.750000 0.555220 0.696398 Mg\n0.750000 0.944780 0.196398 Mg\n0.000000 0.500000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.500000 0.000000 0.000000 Ni\n0.500000 0.500000 0.500000 Ni\n0.250000 0.866359 0.381426 Sb\n0.750000 0.133641 0.618574 Sb\n0.750000 0.366359 0.118574 Sb\n0.250000 0.633641 0.881426 Sb\n0.750000 0.864322 0.418793 P\n0.250000 0.135678 0.581207 P\n0.250000 0.364322 0.081207 P\n0.750000 0.635678 0.918793 P\n0.250000 0.881041 0.187693 P\n0.750000 0.118959 0.812307 P\n0.750000 0.381041 0.312307 P\n0.250000 0.618959 0.687693 P\n0.546411 0.119207 0.868813 O\n0.046411 0.880793 0.131187 O\n0.453589 0.619207 0.631187 O\n0.953589 0.380793 0.368813 O\n0.453589 0.880793 0.131187 O\n0.953589 0.119207 0.868813 O\n0.546411 0.380793 0.368813 O\n0.046411 0.619207 0.631187 O\n0.750000 0.814510 0.974900 O\n0.250000 0.185490 0.025100 O\n0.250000 0.314510 0.525100 O\n0.750000 0.685490 0.474900 O\n0.250000 0.612812 0.430860 O\n0.750000 0.387188 0.569140 O\n0.750000 0.112812 0.069140 O\n0.250000 0.887188 0.930860 O\n0.250000 0.708348 0.253755 O\n0.750000 0.291652 0.746245 O\n0.750000 0.208348 0.246245 O\n0.250000 0.791652 0.753755 O\n0.931995 0.629975 0.848329 O\n0.431995 0.370025 0.151671 O\n0.068005 0.129975 0.651671 O\n0.568005 0.870025 0.348329 O\n0.068005 0.370025 0.151671 O\n0.568005 0.629975 0.848329 O\n0.931995 0.870025 0.348329 O\n0.431995 0.129975 0.651671 O\n0.250000 0.457132 0.757550 O\n0.750000 0.542868 0.242450 O\n0.750000 0.957132 0.742450 O\n0.250000 0.042868 0.257550 O\n0.250000 0.537547 0.023086 O\n0.750000 0.462453 0.976914 O\n0.750000 0.037547 0.476914 O\n0.250000 0.962453 0.523086 O\n",
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"formula_full": "Mg4 Ni4 Sb4 P8 O36",
"formula_reduced": "MgNiSbP2O9",
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"energy": -397.62347688,
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"spacegroup": 62
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{
"id": "mp-554878",
"created_at": "2022-09-04T14:40:16.015651Z",
"structure_string": "Pr4 Sb4 O16\n1.0\n4.749069 0.000000 0.000000\n0.000000 6.033780 0.000000\n0.000000 5.082595 13.057940\nPr Sb O\n4 4 16\ndirect\n0.843270 0.600323 0.365483 Pr\n0.156730 0.600323 0.865483 Pr\n0.156730 0.399677 0.634517 Pr\n0.843270 0.399677 0.134517 Pr\n0.228950 0.084116 0.403062 Sb\n0.771050 0.084116 0.903062 Sb\n0.228950 0.915884 0.096938 Sb\n0.771050 0.915884 0.596938 Sb\n0.360666 0.793837 0.328685 O\n0.347187 0.535584 0.397485 O\n0.990453 0.204755 0.015286 O\n0.652813 0.464416 0.602515 O\n0.090682 0.753951 0.686253 O\n0.009547 0.204755 0.515286 O\n0.652813 0.535584 0.897485 O\n0.360666 0.206163 0.171315 O\n0.639334 0.793837 0.828685 O\n0.909318 0.753951 0.186253 O\n0.009547 0.795245 0.984714 O\n0.990453 0.795245 0.484714 O\n0.909318 0.246049 0.313747 O\n0.347187 0.464416 0.102515 O\n0.090682 0.246049 0.813747 O\n0.639334 0.206163 0.671315 O\n",
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{
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{
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{
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{
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"structure_string": "Tm4 Ti4 O12\n1.0\n5.286485 0.000000 0.000000\n0.000000 5.673760 0.000000\n0.000000 0.000000 7.650199\nTm Ti O\n4 4 12\ndirect\n0.476051 0.925852 0.750000 Tm\n0.023949 0.425852 0.750000 Tm\n0.976051 0.574148 0.250000 Tm\n0.523949 0.074148 0.250000 Tm\n0.500000 0.500000 0.000000 Ti\n0.000000 0.000000 0.000000 Ti\n0.000000 0.000000 0.500000 Ti\n0.500000 0.500000 0.500000 Ti\n0.368689 0.447330 0.250000 O\n0.312505 0.195772 0.936327 O\n0.312505 0.195772 0.563673 O\n0.187495 0.695772 0.936327 O\n0.187495 0.695772 0.563673 O\n0.131311 0.947330 0.250000 O\n0.868689 0.052670 0.750000 O\n0.812505 0.304228 0.436327 O\n0.812505 0.304228 0.063673 O\n0.687495 0.804228 0.436327 O\n0.687495 0.804228 0.063673 O\n0.631311 0.552670 0.750000 O\n",
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}