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{
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"results": [
{
"id": "mp-1196917",
"created_at": "2022-09-04T14:40:18.627205Z",
"structure_string": "B4 Mo2 Pb12 O24\n1.0\n3.231465 -9.366622 0.000000\n3.231465 9.366622 0.000000\n0.000000 0.000000 11.929326\nB Mo Pb O\n4 2 12 24\ndirect\n0.746105 0.253895 0.500000 B\n0.746105 0.253895 0.000000 B\n0.253895 0.746105 0.500000 B\n0.253895 0.746105 0.000000 B\n0.266627 0.266627 0.250000 Mo\n0.733373 0.733373 0.750000 Mo\n0.096062 0.510336 0.250000 Pb\n0.489664 0.903938 0.750000 Pb\n0.903938 0.489664 0.750000 Pb\n0.510336 0.096062 0.250000 Pb\n0.867370 0.654942 0.407904 Pb\n0.345058 0.132630 0.592096 Pb\n0.867370 0.654942 0.092096 Pb\n0.345058 0.132630 0.907904 Pb\n0.132630 0.345058 0.592096 Pb\n0.654942 0.867370 0.407904 Pb\n0.132630 0.345058 0.907904 Pb\n0.654942 0.867370 0.092096 Pb\n0.162338 0.727922 0.403117 O\n0.272078 0.837662 0.596883 O\n0.162338 0.727922 0.096883 O\n0.272078 0.837662 0.903117 O\n0.837662 0.272078 0.596883 O\n0.727922 0.162338 0.403117 O\n0.837662 0.272078 0.903117 O\n0.727922 0.162338 0.096883 O\n0.671264 0.328736 0.500000 O\n0.671264 0.328736 0.000000 O\n0.328736 0.671264 0.500000 O\n0.328736 0.671264 0.000000 O\n0.780578 0.483126 0.250000 O\n0.516874 0.219422 0.750000 O\n0.219422 0.516874 0.750000 O\n0.483126 0.780578 0.250000 O\n0.175926 0.020291 0.250000 O\n0.979709 0.824074 0.750000 O\n0.824074 0.979709 0.750000 O\n0.020291 0.175926 0.250000 O\n0.424400 0.424400 0.373815 O\n0.575600 0.575600 0.626185 O\n0.424400 0.424400 0.126185 O\n0.575600 0.575600 0.873815 O\n",
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"formula_full": "B4 Mo2 Pb12 O24",
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"spacegroup": 63
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{
"id": "mp-1245051",
"created_at": "2022-09-04T14:40:18.633128Z",
"structure_string": "Ti39 O65\n1.0\n10.779285 -0.125156 0.655520\n-0.142602 10.807240 -0.049415\n0.673625 -0.047822 11.163126\nTi O\n39 65\ndirect\n0.695951 0.741274 0.577599 Ti\n0.251707 0.643321 0.721364 Ti\n0.442823 0.856174 0.645932 Ti\n0.538067 0.062490 0.959389 Ti\n0.322351 0.400654 0.298812 Ti\n0.993035 0.566057 0.103981 Ti\n0.498205 0.352205 0.999564 Ti\n0.787431 0.265999 0.025956 Ti\n0.640358 0.947734 0.443937 Ti\n0.011510 0.286605 0.853978 Ti\n0.734094 0.459637 0.558915 Ti\n0.964112 0.236447 0.522030 Ti\n0.310406 0.783462 0.926158 Ti\n0.833396 0.995928 0.991466 Ti\n0.963778 0.709714 0.618550 Ti\n0.081305 0.648463 0.308225 Ti\n0.382394 0.067825 0.533162 Ti\n0.515302 0.528368 0.742420 Ti\n0.699643 0.613180 0.979661 Ti\n0.077035 0.852445 0.162185 Ti\n0.777153 0.940070 0.734343 Ti\n0.342740 0.889516 0.355220 Ti\n0.084721 0.056047 0.988667 Ti\n0.317639 0.142238 0.183260 Ti\n0.775565 0.268808 0.348623 Ti\n0.769052 0.764640 0.279235 Ti\n0.238706 0.433895 0.866742 Ti\n0.966896 0.520510 0.854680 Ti\n0.084346 0.861011 0.803801 Ti\n0.613094 0.086508 0.251532 Ti\n0.517709 0.342380 0.496721 Ti\n0.216195 0.405482 0.596421 Ti\n0.338176 0.657750 0.216441 Ti\n0.625157 0.456185 0.240055 Ti\n0.084603 0.069501 0.656957 Ti\n0.508162 0.841661 0.082821 Ti\n0.969216 0.913049 0.481389 Ti\n0.094157 0.119465 0.313113 Ti\n0.299240 0.149429 0.791402 Ti\n0.794729 0.828255 0.441491 O\n0.131995 0.665747 0.125651 O\n0.930063 0.154940 0.971455 O\n0.611951 0.590609 0.588305 O\n0.508276 0.183786 0.534688 O\n0.671711 0.427790 0.406569 O\n0.244366 0.614561 0.891853 O\n0.147339 0.034581 0.816172 O\n0.625140 0.243001 0.966361 O\n0.029610 0.738490 0.451875 O\n0.432546 0.682062 0.721741 O\n0.977431 0.201570 0.707515 O\n0.179257 0.247915 0.899106 O\n0.982036 0.511871 0.255377 O\n0.661755 0.776117 0.029254 O\n0.064345 0.454235 0.979180 O\n0.784074 0.348989 0.171127 O\n0.264833 0.822528 0.758467 O\n0.217639 0.794391 0.276289 O\n0.072584 0.361352 0.521609 O\n0.722628 0.104590 0.385394 O\n0.065500 0.084765 0.485438 O\n0.624680 0.894764 0.665206 O\n0.220308 0.537325 0.310087 O\n0.575455 0.384403 0.652210 O\n0.455833 0.525633 0.250665 O\n0.873569 0.612896 0.993690 O\n0.390157 0.704441 0.053786 O\n0.448998 0.905197 0.930592 O\n0.800652 0.299681 0.530901 O\n0.048618 0.672586 0.764229 O\n0.474460 0.037603 0.135556 O\n0.392991 0.309134 0.137216 O\n0.851853 0.378388 0.893841 O\n0.408327 0.159649 0.916131 O\n0.696162 0.018798 0.874348 O\n0.722000 0.094116 0.102069 O\n0.855801 0.013623 0.599078 O\n0.700899 0.612890 0.249013 O\n0.853704 0.583637 0.569346 O\n0.325999 0.885023 0.522090 O\n0.608103 0.476201 0.056537 O\n0.056134 0.883482 0.632734 O\n0.021715 0.950315 0.308804 O\n0.400976 0.022000 0.698676 O\n0.947358 0.223356 0.335981 O\n0.104443 0.417623 0.751542 O\n0.908638 0.920109 0.843551 O\n0.680039 0.905079 0.260032 O\n0.934843 0.740448 0.217535 O\n0.418581 0.427545 0.881213 O\n0.808800 0.768334 0.704513 O\n0.954523 0.938334 0.080918 O\n0.240122 0.166025 0.622427 O\n0.489730 0.006174 0.380042 O\n0.166156 0.870208 0.984324 O\n0.211995 0.263428 0.286744 O\n0.168047 0.078381 0.130680 O\n0.552751 0.794151 0.495582 O\n0.223659 0.571690 0.575168 O\n0.636592 0.582914 0.836672 O\n0.276404 0.048719 0.333526 O\n0.584871 0.257986 0.290612 O\n0.353621 0.374840 0.462095 O\n0.455530 0.792280 0.252358 O\n",
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"elements": [
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"O"
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"chemical_system": "O-Ti",
"density": 3.725965859733513,
"density_atomic": 0.08028082856563593,
"volume": 1295.4524991601422,
"volume_molar": 7.50134355561169,
"formula_full": "Ti39 O65",
"formula_reduced": "Ti3O5",
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"energy": -961.00561556,
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"updated_at": "2021-11-28T01:34:53.599000Z",
"spacegroup": 1
},
{
"id": "mp-1204528",
"created_at": "2022-09-04T14:40:18.633977Z",
"structure_string": "Th20 Sn16\n1.0\n-8.313845 0.000000 0.000000\n0.000000 0.000000 -8.443762\n0.000000 -15.849088 0.000000\nTh Sn\n20 16\ndirect\n0.372161 0.837551 0.877941 Th\n0.872161 0.662449 0.622059 Th\n0.627839 0.162449 0.377941 Th\n0.127839 0.337551 0.122059 Th\n0.627839 0.162449 0.122059 Th\n0.127839 0.337551 0.377941 Th\n0.372161 0.837551 0.622059 Th\n0.872161 0.662449 0.877941 Th\n0.519250 0.320440 0.900804 Th\n0.019250 0.179560 0.599196 Th\n0.480750 0.679560 0.400804 Th\n0.980750 0.820440 0.099196 Th\n0.480750 0.679560 0.099196 Th\n0.980750 0.820440 0.400804 Th\n0.519250 0.320440 0.599196 Th\n0.019250 0.179560 0.900804 Th\n0.192105 0.498215 0.750000 Th\n0.692105 0.001785 0.750000 Th\n0.807895 0.501785 0.250000 Th\n0.307895 0.998215 0.250000 Th\n0.288389 0.032908 0.042710 Sn\n0.788389 0.467092 0.457290 Sn\n0.711611 0.967092 0.542710 Sn\n0.211611 0.532908 0.957290 Sn\n0.711611 0.967092 0.957290 Sn\n0.211611 0.532908 0.542710 Sn\n0.288389 0.032908 0.457290 Sn\n0.788389 0.467092 0.042710 Sn\n0.565819 0.611514 0.750000 Sn\n0.065819 0.888486 0.750000 Sn\n0.434181 0.388486 0.250000 Sn\n0.934181 0.111514 0.250000 Sn\n0.322233 0.140304 0.750000 Sn\n0.822233 0.359696 0.750000 Sn\n0.677767 0.859696 0.250000 Sn\n0.177767 0.640304 0.250000 Sn\n",
"nsites": 36,
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"elements": [
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],
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"density": 9.760963984219526,
"density_atomic": 0.03235640903897424,
"volume": 1112.6080139683284,
"volume_molar": 18.611894641170334,
"formula_full": "Th20 Sn16",
"formula_reduced": "Th5Sn4",
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"energy": -231.79866386,
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"spacegroup": 62
},
{
"id": "mp-769555",
"created_at": "2022-09-04T14:40:18.639648Z",
"structure_string": "Li10 Co3 Ni7 O20\n1.0\n2.815074 0.000000 0.000000\n-1.405467 11.413821 0.000000\n-0.021033 -4.466639 10.596673\nLi Co Ni O\n10 3 7 20\ndirect\n0.302176 0.598805 0.349962 Li\n0.301062 0.603535 0.853058 Li\n0.101279 0.203298 0.953109 Li\n0.104767 0.198199 0.445430 Li\n0.494917 0.997479 0.745006 Li\n0.505083 0.002521 0.254994 Li\n0.697824 0.401195 0.650038 Li\n0.698938 0.396465 0.146942 Li\n0.898721 0.796702 0.046891 Li\n0.895233 0.801801 0.554570 Li\n0.103358 0.198970 0.198810 Co\n0.500000 0.000000 0.500000 Co\n0.896642 0.801030 0.801190 Co\n0.095391 0.193756 0.698786 Ni\n0.301836 0.601028 0.102223 Ni\n0.302781 0.605444 0.600064 Ni\n0.697219 0.394556 0.399936 Ni\n0.500000 0.000000 0.000000 Ni\n0.698164 0.398972 0.897777 Ni\n0.904609 0.806244 0.301214 Ni\n0.195659 0.404090 0.517993 O\n0.020171 0.017850 0.120994 O\n0.395859 0.802059 0.915593 O\n0.200922 0.381217 0.278506 O\n0.198879 0.399950 0.785277 O\n0.999296 0.003364 0.388396 O\n0.000704 0.996636 0.611604 O\n0.407721 0.818335 0.418283 O\n0.201461 0.400433 0.010047 O\n0.979829 0.982150 0.879006 O\n0.599274 0.199423 0.812775 O\n0.799078 0.618783 0.721494 O\n0.606960 0.200206 0.312324 O\n0.592279 0.181665 0.581717 O\n0.400726 0.800577 0.187225 O\n0.804341 0.595910 0.482007 O\n0.798539 0.599567 0.989953 O\n0.801121 0.600050 0.214723 O\n0.393040 0.799794 0.687676 O\n0.604141 0.197941 0.084407 O\n",
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"formula_full": "Li10 Co3 Ni7 O20",
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{
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"structure_string": "Cs4 Te4\n1.0\n5.104116 0.000000 0.000000\n0.000000 6.323351 0.000000\n0.000000 0.000000 11.822445\nCs Te\n4 4\ndirect\n0.500000 0.822000 0.364206 Cs\n0.500000 0.178000 0.635794 Cs\n0.500000 0.322000 0.135794 Cs\n0.500000 0.678000 0.864206 Cs\n0.000000 0.364709 0.404641 Te\n0.000000 0.635291 0.595359 Te\n0.000000 0.864709 0.095359 Te\n0.000000 0.135291 0.904641 Te\n",
"nsites": 8,
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"volume": 381.57079575139926,
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"formula_full": "Cs4 Te4",
"formula_reduced": "CsTe",
"formula_anonymous": "AB",
"energy": -24.62297959,
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"updated_at": "2021-11-28T01:34:53.467000Z",
"spacegroup": 55
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{
"id": "mp-1025174",
"created_at": "2022-09-04T14:40:18.649107Z",
"structure_string": "U2 Mo2 C3\n1.0\n1.580148 5.955242 0.000000\n-1.580148 5.955242 0.000000\n0.000000 2.077408 5.176442\nU Mo C\n2 2 3\ndirect\n0.602581 0.602581 0.191423 U\n0.397419 0.397419 0.808577 U\n0.845818 0.845818 0.336325 Mo\n0.154182 0.154182 0.663675 Mo\n0.749980 0.749980 0.758171 C\n0.250020 0.250020 0.241829 C\n0.000000 0.000000 0.000000 C\n",
"nsites": 7,
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"elements": [
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],
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"density_atomic": 0.07185210765252327,
"volume": 97.4223335779097,
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"formula_full": "U2 Mo2 C3",
"formula_reduced": "U2Mo2C3",
"formula_anonymous": "A2B2C3",
"energy": -73.39062451,
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"spacegroup": 12
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{
"id": "mp-753062",
"created_at": "2022-09-04T14:40:18.651454Z",
"structure_string": "Li10 Ni2 O2 F10\n1.0\n3.176903 0.000897 0.000750\n0.001544 5.490381 -0.002231\n0.003360 -0.004651 15.238864\nLi Ni O F\n10 2 2 10\ndirect\n0.000249 0.333125 0.338362 Li\n0.500258 0.833096 0.338338 Li\n0.000110 0.333296 0.661969 Li\n0.500105 0.833002 0.662054 Li\n0.500043 0.166660 0.500155 Li\n0.000043 0.666697 0.500141 Li\n0.500436 0.165942 0.176808 Li\n0.000451 0.665873 0.176721 Li\n0.499822 0.166755 0.824668 Li\n0.999726 0.666784 0.825127 Li\n0.498828 0.836125 0.991454 Ni\n0.999372 0.335485 0.991332 Ni\n0.499478 0.167906 0.955481 O\n0.999002 0.667473 0.955874 O\n0.000159 0.332908 0.462398 F\n0.500160 0.832915 0.462378 F\n0.999900 0.333184 0.786284 F\n0.499861 0.832726 0.786405 F\n0.000489 0.332290 0.139996 F\n0.500501 0.832459 0.140099 F\n0.500166 0.166482 0.300812 F\n0.000192 0.666394 0.300758 F\n0.500022 0.166469 0.624267 F\n0.000024 0.666554 0.624185 F\n",
"nsites": 24,
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"elements": [
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"volume": 265.80241344614996,
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"formula_full": "Li10 Ni2 O2 F10",
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"updated_at": "2021-11-28T01:34:53.647000Z",
"spacegroup": 156
},
{
"id": "mp-1103178",
"created_at": "2022-09-04T14:40:18.746066Z",
"structure_string": "Cs2 Nd2 Cd2 Te6\n1.0\n4.629762 0.000000 0.000000\n-2.314881 8.677243 0.000000\n0.000000 0.000000 12.139274\nCs Nd Cd Te\n2 2 2 6\ndirect\n0.747440 0.494880 0.750000 Cs\n0.252560 0.505120 0.250000 Cs\n0.000000 0.000000 0.000000 Nd\n0.000000 0.000000 0.500000 Nd\n0.461391 0.922782 0.750000 Cd\n0.538609 0.077218 0.250000 Cd\n0.376888 0.753776 0.948522 Te\n0.623112 0.246224 0.051478 Te\n0.376888 0.753776 0.551478 Te\n0.623112 0.246224 0.448522 Te\n0.064337 0.128674 0.750000 Te\n0.935663 0.871326 0.250000 Te\n",
"nsites": 12,
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