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{
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"results": [
{
"id": "mp-753871",
"created_at": "2022-09-04T14:44:27.370913Z",
"structure_string": "Li2 V4 P4 O16\n1.0\n9.083488 -0.000503 0.000070\n-0.000352 6.430733 -0.002125\n0.000038 -0.001644 4.936327\nLi V P O\n2 4 4 16\ndirect\n0.332924 0.250001 0.965024 Li\n0.832971 0.249781 0.534978 Li\n0.999488 0.987460 0.999505 V\n0.999466 0.512707 0.999750 V\n0.499497 0.987560 0.500567 V\n0.499397 0.512627 0.500299 V\n0.175355 0.249971 0.472991 P\n0.323997 0.750118 0.986691 P\n0.675379 0.249877 0.026995 P\n0.823977 0.750030 0.513313 P\n0.119968 0.053892 0.334548 O\n0.119889 0.445822 0.334678 O\n0.127840 0.249805 0.782406 O\n0.152168 0.750052 0.956994 O\n0.350940 0.250054 0.444186 O\n0.379239 0.749899 0.287499 O\n0.378089 0.549529 0.848343 O\n0.378077 0.950871 0.848974 O\n0.619979 0.053908 0.165308 O\n0.619925 0.445869 0.165427 O\n0.627872 0.249907 0.717537 O\n0.652151 0.750009 0.543042 O\n0.850962 0.249952 0.055830 O\n0.879210 0.750256 0.212441 O\n0.878074 0.549345 0.651083 O\n0.878050 0.950697 0.651592 O\n",
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"elements": [
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],
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"volume": 288.3480356629086,
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"formula_full": "Li2 V4 P4 O16",
"formula_reduced": "LiV2(PO4)2",
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"energy": -209.27868939,
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"updated_at": "2021-11-28T01:36:32.214000Z",
"spacegroup": 26
},
{
"id": "mp-21094",
"created_at": "2022-09-04T14:44:55.645485Z",
"structure_string": "In2 Fe2 O6\n1.0\n3.397549 0.000000 0.000000\n-1.698774 2.942363 0.000000\n0.000000 0.000000 12.360357\nIn Fe O\n2 2 6\ndirect\n0.000000 0.000000 0.500000 In\n0.000000 0.000000 0.000000 In\n0.333334 0.666667 0.750000 Fe\n0.666668 0.333334 0.250000 Fe\n0.000000 0.000000 0.750000 O\n0.000000 0.000000 0.250000 O\n0.666668 0.333334 0.414234 O\n0.333334 0.666667 0.914233 O\n0.666668 0.333334 0.085767 O\n0.333334 0.666667 0.585767 O\n",
"nsites": 10,
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"elements": [
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],
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"density": 5.877028897425036,
"density_atomic": 0.08092952769652774,
"volume": 123.56429457364851,
"volume_molar": 7.4412157483261545,
"formula_full": "In2 Fe2 O6",
"formula_reduced": "InFeO3",
"formula_anonymous": "ABC3",
"energy": -70.17711596000001,
"energy_per_atom": -7.017711596000001,
"energy_above_hull": null,
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"energy_uncorrected": -61.54311596,
"band_gap": 1.2135999999999996,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:36:42.744000Z",
"spacegroup": 194
},
{
"id": "mp-1214061",
"created_at": "2022-09-04T14:45:10.444313Z",
"structure_string": "Ca2 P4 H2 O16\n1.0\n5.744105 -0.159561 -0.673446\n-2.860773 5.745310 -0.233804\n0.013480 0.219551 12.531399\nCa P H O\n2 4 2 16\ndirect\n0.459622 0.234347 0.405393 Ca\n0.540378 0.765653 0.594607 Ca\n0.029252 0.275913 0.598228 P\n0.970748 0.724087 0.401772 P\n0.237067 0.377942 0.133457 P\n0.762933 0.622058 0.866543 P\n0.568113 0.998020 0.249852 H\n0.431887 0.001980 0.750148 H\n0.343049 0.222626 0.083940 O\n0.656951 0.777374 0.916060 O\n0.097951 0.506622 0.666862 O\n0.902049 0.493378 0.333138 O\n0.013542 0.092852 0.679672 O\n0.986458 0.907148 0.320328 O\n0.357197 0.628832 0.096126 O\n0.642803 0.371168 0.903874 O\n0.940616 0.268132 0.091335 O\n0.059384 0.731868 0.908665 O\n0.256157 0.337065 0.530905 O\n0.743843 0.662935 0.469095 O\n0.759172 0.172627 0.526601 O\n0.240828 0.827373 0.473399 O\n0.303006 0.384776 0.255587 O\n0.696994 0.615224 0.744413 O\n",
"nsites": 24,
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"elements": [
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"H",
"O"
],
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"density": 1.8777544586241584,
"density_atomic": 0.058736096918918,
"volume": 408.6073344834387,
"volume_molar": 10.252878682615291,
"formula_full": "Ca2 P4 H2 O16",
"formula_reduced": "CaP2HO8",
"formula_anonymous": "ABC2D8",
"energy": -153.78826888999998,
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"updated_at": "2021-11-28T01:36:51.578000Z",
"spacegroup": 2
},
{
"id": "mp-753869",
"created_at": "2022-09-04T14:45:15.586596Z",
"structure_string": "Li2 V4 P4 O16\n1.0\n10.329364 -0.000005 0.000005\n-0.000003 4.838897 0.038821\n0.000003 0.049664 5.932345\nLi V P O\n2 4 4 16\ndirect\n0.249730 0.502591 0.233382 Li\n0.749730 0.997410 0.766613 Li\n0.026102 0.979174 0.002447 V\n0.476225 0.030603 0.499208 V\n0.526103 0.520831 0.997553 V\n0.976227 0.469390 0.500797 V\n0.157783 0.901452 0.502715 P\n0.345274 0.075529 0.001360 P\n0.657785 0.598542 0.497282 P\n0.845271 0.424476 0.998643 P\n0.078895 0.762143 0.699904 O\n0.090913 0.744169 0.298201 O\n0.139513 0.214878 0.488631 O\n0.207805 0.189538 0.008263 O\n0.300949 0.816273 0.499849 O\n0.353862 0.762030 0.014796 O\n0.424417 0.200142 0.795098 O\n0.420452 0.219313 0.208094 O\n0.578903 0.737859 0.300091 O\n0.590912 0.755831 0.701793 O\n0.639511 0.285118 0.511368 O\n0.707802 0.310466 0.991735 O\n0.800951 0.683719 0.500158 O\n0.853861 0.737974 0.985203 O\n0.924413 0.299864 0.204905 O\n0.920452 0.280687 0.791910 O\n",
"nsites": 26,
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"elements": [
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"O"
],
"chemical_system": "Li-O-P-V",
"density": 3.346525421361963,
"density_atomic": 0.08769122928402814,
"volume": 296.4948742568896,
"volume_molar": 6.8674379515134225,
"formula_full": "Li2 V4 P4 O16",
"formula_reduced": "LiV2(PO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -210.05651273,
"energy_per_atom": -8.079096643461538,
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"band_gap": 0.5545000000000004,
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"updated_at": "2021-11-28T01:36:57.760000Z",
"spacegroup": 4
},
{
"id": "mp-1390152",
"created_at": "2022-09-04T14:39:25.802870Z",
"structure_string": "Mg1 Cr4 S8\n1.0\n5.841895 -0.187218 4.132485\n2.037555 5.478244 4.132485\n-0.278805 -0.187218 7.150347\nMg Cr S\n1 4 8\ndirect\n0.500000 0.500001 0.499999 Mg\n0.500001 0.999999 0.500001 Cr\n0.999999 0.500000 0.500001 Cr\n0.500000 0.500000 0.000000 Cr\n0.000000 0.000000 0.000000 Cr\n0.759075 0.256951 0.759075 S\n0.240924 0.240925 0.743049 S\n0.240924 0.743050 0.240924 S\n0.743048 0.240925 0.240925 S\n0.259549 0.259550 0.259549 S\n0.740451 0.740451 0.740451 S\n0.256952 0.759076 0.759075 S\n0.759076 0.759076 0.256951 S\n",
"nsites": 13,
"nelements": 3,
"elements": [
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"Cr",
"S"
],
"chemical_system": "Cr-Mg-S",
"density": 3.367530444299941,
"density_atomic": 0.05393444778888904,
"volume": 241.03333830142805,
"volume_molar": 11.165666854645377,
"formula_full": "Mg1 Cr4 S8",
"formula_reduced": "Mg(CrS2)4",
"formula_anonymous": "AB4C8",
"energy": -86.70332556,
"energy_per_atom": -6.669486581538461,
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"updated_at": "2021-11-28T01:34:33.743000Z",
"spacegroup": 166
},
{
"id": "mp-1236434",
"created_at": "2022-09-04T14:47:28.981384Z",
"structure_string": "Sr4 Li1 Mn2 Cu3 S4 O4\n1.0\n-4.037972 4.317452 -0.000371\n-4.029744 -4.309507 0.001493\n-2.020243 2.156811 8.876700\nSr Li Mn Cu S O\n4 1 2 3 4 4\ndirect\n0.455293 0.965575 0.167885 Sr\n0.877047 0.534023 0.167629 Sr\n0.089477 0.520360 0.789404 Sr\n0.620834 0.979663 0.790020 Sr\n0.120269 0.249970 0.260420 Li\n0.501056 0.484979 0.969158 Mn\n0.030061 0.015005 0.968861 Mn\n0.502475 0.249360 0.497768 Cu\n0.502018 0.749422 0.497204 Cu\n0.984081 0.251618 0.525885 Cu\n0.175278 0.014825 0.666857 S\n0.657448 0.486414 0.667313 S\n0.325587 0.495309 0.371169 S\n0.803987 0.003570 0.369848 S\n0.219950 0.249909 0.060146 O\n0.753841 0.750067 0.992291 O\n0.757983 0.250011 0.984045 O\n0.258730 0.749919 0.982668 O\n",
"nsites": 18,
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"elements": [
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],
"chemical_system": "Cu-Li-Mn-O-S-Sr",
"density": 4.570123565337172,
"density_atomic": 0.05826851950352113,
"volume": 308.9146618683571,
"volume_molar": 10.33515320332806,
"formula_full": "Sr4 Li1 Mn2 Cu3 S4 O4",
"formula_reduced": "Sr4LiMn2Cu3(SO)4",
"formula_anonymous": "AB2C3D4E4F4",
"energy": -106.95428245,
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"updated_at": "2021-11-28T01:38:10.583000Z",
"spacegroup": 5
},
{
"id": "mp-1210801",
"created_at": "2022-09-04T14:42:26.574530Z",
"structure_string": "Mn2 Ag4 Sn2 S8\n1.0\n0.000000 0.000000 -6.786742\n0.000000 -7.198427 0.000000\n-8.001963 0.000000 0.000000\nMn Ag Sn S\n2 4 2 8\ndirect\n0.505197 0.345828 0.000000 Mn\n0.005197 0.654172 0.500000 Mn\n0.517351 0.827529 0.751778 Ag\n0.017351 0.172471 0.748222 Ag\n0.017351 0.172471 0.251778 Ag\n0.517351 0.827529 0.248222 Ag\n0.001154 0.661041 0.000000 Sn\n0.501154 0.338959 0.500000 Sn\n0.859875 0.348585 0.000000 S\n0.359875 0.651415 0.500000 S\n0.894329 0.828664 0.746415 S\n0.394329 0.171336 0.753585 S\n0.394329 0.171336 0.246415 S\n0.894329 0.828664 0.253585 S\n0.362914 0.651191 0.000000 S\n0.862914 0.348809 0.500000 S\n",
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],
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"formula_full": "Mn2 Ag4 Sn2 S8",
"formula_reduced": "MnAg2SnS4",
"formula_anonymous": "ABC2D4",
"energy": -80.14419123,
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"updated_at": "2021-11-28T01:35:44.623000Z",
"spacegroup": 31
},
{
"id": "mp-1003317",
"created_at": "2022-09-04T14:40:41.115576Z",
"structure_string": "Mn3 H1 O6\n1.0\n1.498606 7.085501 0.000000\n-1.498606 7.085501 0.000000\n0.000000 0.168444 4.622541\nMn H O\n3 1 6\ndirect\n0.001678 0.001678 0.994408 Mn\n0.654880 0.654880 0.475932 Mn\n0.347611 0.347611 0.518670 Mn\n0.768588 0.768588 0.942398 H\n0.438009 0.438009 0.813005 O\n0.564824 0.564824 0.179951 O\n0.899275 0.899275 0.305081 O\n0.100471 0.100471 0.682789 O\n0.774338 0.774338 0.729102 O\n0.230549 0.230549 0.294826 O\n",
"nsites": 10,
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"elements": [
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"H",
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],
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"density": 4.428744113933755,
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"volume": 98.16774121749103,
"volume_molar": 5.9117995570298465,
"formula_full": "Mn3 H1 O6",
"formula_reduced": "Mn3HO6",
"formula_anonymous": "AB3C6",
"energy": -78.12183409000001,
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"energy_above_hull": null,
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"spacegroup": 8
},
{
"id": "mp-1192737",
"created_at": "2022-09-04T14:41:46.217495Z",
"structure_string": "Li8 Mn2 Sn4 Se14\n1.0\n3.674445 9.202657 0.000000\n-3.674445 9.202657 0.000000\n0.000000 0.615240 10.857226\nLi Mn Sn Se\n8 2 4 14\ndirect\n0.527320 0.181429 0.412369 Li\n0.181429 0.527320 0.912369 Li\n0.915847 0.216964 0.335591 Li\n0.216964 0.915847 0.835591 Li\n0.682052 0.309523 0.697678 Li\n0.309523 0.682052 0.197678 Li\n0.041048 0.383902 0.614934 Li\n0.383902 0.041048 0.114934 Li\n0.929765 0.635577 0.259021 Mn\n0.635577 0.929765 0.759021 Mn\n0.471736 0.809870 0.470141 Sn\n0.809870 0.471736 0.970141 Sn\n0.079429 0.767594 0.538282 Sn\n0.767594 0.079429 0.038282 Sn\n0.368764 0.690727 0.635530 Se\n0.690727 0.368764 0.135530 Se\n0.218794 0.549607 0.350016 Se\n0.549607 0.218794 0.850016 Se\n0.997534 0.644927 0.708830 Se\n0.644927 0.997534 0.208830 Se\n0.273654 0.940527 0.278398 Se\n0.940527 0.273654 0.778398 Se\n0.416178 0.074901 0.573300 Se\n0.074901 0.416178 0.073300 Se\n0.836333 0.514213 0.416512 Se\n0.514213 0.836333 0.916512 Se\n0.795036 0.131250 0.497729 Se\n0.131250 0.795036 0.997729 Se\n",
"nsites": 28,
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],
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"density": 3.9478522537922007,
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"volume": 734.2667463308899,
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"formula_full": "Li8 Mn2 Sn4 Se14",
"formula_reduced": "Li4MnSn2Se7",
"formula_anonymous": "AB2C4D7",
"energy": -127.13233005,
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"updated_at": "2021-11-28T01:35:21.270000Z",
"spacegroup": 9
},
{
"id": "mp-1222472",
"created_at": "2022-09-04T14:42:19.068432Z",
"structure_string": "Li2 Fe2 S4 O16\n1.0\n4.155291 0.000000 -2.556069\n-4.152155 0.000000 -5.502613\n0.000000 8.456118 0.000000\nLi Fe S O\n2 2 4 16\ndirect\n0.538357 0.974755 0.477045 Li\n0.961643 0.525245 0.977045 Li\n0.498462 0.496405 0.499971 Fe\n0.001538 0.003595 0.999971 Fe\n0.041946 0.737528 0.321276 S\n0.458054 0.762472 0.821276 S\n0.958167 0.261744 0.677530 S\n0.541833 0.238256 0.177530 S\n0.316333 0.940678 0.857107 O\n0.183667 0.559322 0.357107 O\n0.686464 0.059852 0.142961 O\n0.813536 0.440148 0.642961 O\n0.746930 0.701400 0.374200 O\n0.753070 0.798600 0.874200 O\n0.251493 0.302905 0.627201 O\n0.248507 0.197095 0.127201 O\n0.044922 0.762017 0.143767 O\n0.455078 0.737983 0.643767 O\n0.952049 0.239328 0.855499 O\n0.547951 0.260672 0.355499 O\n0.172853 0.911362 0.395681 O\n0.327147 0.588638 0.895681 O\n0.829674 0.088166 0.604161 O\n0.670326 0.411834 0.104161 O\n",
"nsites": 24,
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"elements": [
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"S",
"O"
],
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"volume_molar": 7.103496724800185,
"formula_full": "Li2 Fe2 S4 O16",
"formula_reduced": "LiFe(SO4)2",
"formula_anonymous": "ABC2D8",
"energy": -163.21262474,
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},
{
"id": "mp-756089",
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"structure_string": "V6 O8 F4\n1.0\n-4.669611 -0.000982 -0.000260\n0.000567 4.645616 -6.161213\n-0.001157 -4.678941 -3.103277\nV O F\n6 8 4\ndirect\n0.013083 0.671540 0.681391 V\n0.978007 0.318602 0.332196 V\n0.522454 0.357213 0.810434 V\n0.513331 0.661732 0.151793 V\n0.478037 0.014615 0.501210 V\n0.022785 0.976061 0.022855 V\n0.795072 0.439425 0.628737 O\n0.294908 0.893713 0.204928 O\n0.803823 0.089797 0.293400 O\n0.303867 0.243641 0.539927 O\n0.802045 0.773477 0.968710 O\n0.302148 0.560027 0.864236 O\n0.691760 0.429730 0.122194 O\n0.191951 0.903773 0.711305 O\n0.704707 0.110765 0.807711 F\n0.205128 0.222426 0.025867 F\n0.688686 0.768228 0.474590 F\n0.188205 0.565234 0.358516 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
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"O",
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],
"chemical_system": "F-O-V",
"density": 4.190813361226311,
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"formula_full": "V6 O8 F4",
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},
{
"id": "mp-12023",
"created_at": "2022-09-04T14:39:30.830719Z",
"structure_string": "Mn2 Cu4 Si2 S8\n1.0\n6.184217 0.000000 0.000000\n0.000000 6.413332 0.000000\n0.000000 0.000000 7.507456\nMn Cu Si S\n2 4 2 8\ndirect\n0.330326 0.154826 0.000000 Mn\n0.830326 0.845174 0.500000 Mn\n0.320565 0.677513 0.748293 Cu\n0.820565 0.322487 0.751707 Cu\n0.320565 0.677513 0.251707 Cu\n0.820565 0.322487 0.248293 Cu\n0.330838 0.175576 0.500000 Si\n0.830838 0.824424 0.000000 Si\n0.981642 0.187655 0.500000 S\n0.481642 0.812345 0.000000 S\n0.449991 0.336086 0.266896 S\n0.949991 0.663914 0.233104 S\n0.941182 0.143082 0.000000 S\n0.441182 0.856918 0.500000 S\n0.449991 0.336086 0.733104 S\n0.949991 0.663914 0.766896 S\n",
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"elements": [
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"chemical_system": "Cu-Mn-S-Si",
"density": 3.7741297176526434,
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"formula_full": "Mn2 Cu4 Si2 S8",
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"updated_at": "2021-11-28T01:34:38.630000Z",
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}
]
}