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{
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"results": [
{
"id": "mp-756142",
"created_at": "2022-09-04T14:41:53.174440Z",
"structure_string": "La2 Th5 O13\n1.0\n23.008402 -1.989088 0.000000\n23.008402 1.989088 0.000000\n22.836444 0.000000 3.440907\nLa Th O\n2 5 13\ndirect\n0.001273 0.001273 0.001273 La\n0.283406 0.283406 0.283406 La\n0.571250 0.571250 0.571250 Th\n0.857509 0.857509 0.857509 Th\n0.143402 0.143402 0.143402 Th\n0.429160 0.429160 0.429160 Th\n0.715299 0.715299 0.715299 Th\n0.969098 0.969098 0.969098 O\n0.605880 0.605880 0.605880 O\n0.248675 0.248675 0.248675 O\n0.535289 0.535289 0.535289 O\n0.892170 0.892170 0.892170 O\n0.821215 0.821215 0.821215 O\n0.178290 0.178290 0.178290 O\n0.464087 0.464087 0.464087 O\n0.106962 0.106962 0.106962 O\n0.749797 0.749797 0.749797 O\n0.036834 0.036834 0.036834 O\n0.675921 0.675921 0.675921 O\n0.393055 0.393055 0.393055 O\n",
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"elements": [
"La",
"Th",
"O"
],
"chemical_system": "La-O-Th",
"density": 8.67828309154249,
"density_atomic": 0.06350188412714138,
"volume": 314.9512849092266,
"volume_molar": 9.483404851331132,
"formula_full": "La2 Th5 O13",
"formula_reduced": "La2Th5O13",
"formula_anonymous": "A2B5C13",
"energy": -195.52649876,
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"updated_at": "2021-11-28T01:35:36.370000Z",
"spacegroup": 160
},
{
"id": "mp-770622",
"created_at": "2022-09-04T14:41:53.175244Z",
"structure_string": "Li24 Mn11 Cr1 O36\n1.0\n12.965989 2.503155 0.000000\n-12.965989 2.503155 0.000000\n0.000000 1.604812 9.592202\nLi Mn Cr O\n24 11 1 36\ndirect\n0.720856 0.778550 0.249910 Li\n0.666354 0.830787 0.752328 Li\n0.221450 0.279144 0.750090 Li\n0.416364 0.583636 0.500000 Li\n0.606890 0.880910 0.251264 Li\n0.169213 0.333646 0.247672 Li\n0.916386 0.083614 0.000000 Li\n0.119090 0.393110 0.748736 Li\n0.546897 0.938056 0.750156 Li\n0.061944 0.453103 0.249844 Li\n0.504105 0.003182 0.251783 Li\n0.249620 0.750380 0.000000 Li\n0.996818 0.495895 0.748217 Li\n0.749974 0.250026 0.500000 Li\n0.950568 0.559081 0.249208 Li\n0.440919 0.049432 0.750792 Li\n0.890679 0.616715 0.748735 Li\n0.083840 0.916160 0.500000 Li\n0.383285 0.109321 0.251265 Li\n0.834433 0.668702 0.247299 Li\n0.583123 0.416877 0.000000 Li\n0.784259 0.724924 0.747698 Li\n0.331298 0.165567 0.752701 Li\n0.275076 0.215741 0.252302 Li\n0.472253 0.527747 0.000000 Mn\n0.972499 0.027501 0.500000 Mn\n0.360798 0.639202 0.000000 Mn\n0.305466 0.694534 0.500000 Mn\n0.805540 0.194460 0.000000 Mn\n0.194124 0.805876 0.500000 Mn\n0.138999 0.861001 0.000000 Mn\n0.694281 0.305719 0.000000 Mn\n0.638883 0.361117 0.500000 Mn\n0.027498 0.972502 0.000000 Mn\n0.527643 0.472357 0.500000 Mn\n0.860249 0.139751 0.500000 Cr\n0.834636 0.882565 0.887185 O\n0.617575 0.665205 0.612057 O\n0.117435 0.165364 0.112815 O\n0.814201 0.980508 0.385873 O\n0.334795 0.382425 0.387943 O\n0.523641 0.690722 0.113245 O\n0.309278 0.476359 0.886755 O\n0.493637 0.779942 0.612401 O\n0.019492 0.185799 0.614127 O\n0.450103 0.831674 0.112192 O\n0.998785 0.284914 0.112582 O\n0.220058 0.506363 0.387599 O\n0.168326 0.549897 0.887808 O\n0.715086 0.001215 0.887418 O\n0.953517 0.333537 0.611386 O\n0.355954 0.856354 0.614103 O\n0.143646 0.644046 0.385897 O\n0.666463 0.046483 0.388614 O\n0.335496 0.954494 0.111402 O\n0.855533 0.355614 0.113895 O\n0.644386 0.144467 0.886105 O\n0.045506 0.664504 0.888598 O\n0.284902 0.000147 0.611396 O\n0.832369 0.451567 0.611993 O\n0.788610 0.502558 0.111830 O\n0.999853 0.715098 0.388604 O\n0.548433 0.167631 0.388007 O\n0.980943 0.814316 0.885478 O\n0.497442 0.211390 0.888170 O\n0.691392 0.524645 0.612940 O\n0.475355 0.308608 0.387060 O\n0.667931 0.620574 0.111530 O\n0.185684 0.019057 0.114522 O\n0.882081 0.834485 0.387748 O\n0.379426 0.332069 0.888470 O\n0.165515 0.117919 0.612252 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Cr",
"O"
],
"chemical_system": "Cr-Li-Mn-O",
"density": 3.7306707527758025,
"density_atomic": 0.11563539634405397,
"volume": 622.6467178421383,
"volume_molar": 5.207869692496334,
"formula_full": "Li24 Mn11 Cr1 O36",
"formula_reduced": "Li24Mn11CrO36",
"formula_anonymous": "AB11C24D36",
"energy": -492.33293954,
"energy_per_atom": -6.8379574936111105,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -447.25393954,
"band_gap": 1.2311,
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"total_magnetization": 35.1112682,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:31.709000Z",
"spacegroup": 5
},
{
"id": "mp-1252214",
"created_at": "2022-09-04T14:41:53.179837Z",
"structure_string": "Al2 V4 O8\n1.0\n4.935809 -0.343696 -2.456305\n-1.627937 4.537685 -2.244874\n0.078424 0.517871 6.482883\nAl V O\n2 4 8\ndirect\n0.918493 0.179185 0.861642 Al\n0.081507 0.820815 0.138358 Al\n0.500000 0.000000 0.000000 V\n0.500000 0.500000 0.000000 V\n0.000000 0.500000 0.500000 V\n0.500000 0.500000 0.500000 V\n0.732746 0.464649 0.835249 O\n0.062050 0.855074 0.822842 O\n0.267254 0.535351 0.164751 O\n0.937950 0.144926 0.177158 O\n0.452137 0.098950 0.301115 O\n0.882322 0.706622 0.293169 O\n0.117678 0.293378 0.706831 O\n0.547863 0.901050 0.698886 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Al",
"V",
"O"
],
"chemical_system": "Al-O-V",
"density": 4.2611371385662675,
"density_atomic": 0.09313812181529106,
"volume": 150.31439036063463,
"volume_molar": 6.465817264323778,
"formula_full": "Al2 V4 O8",
"formula_reduced": "AlV2O4",
"formula_anonymous": "AB2C4",
"energy": -115.22446498,
"energy_per_atom": -8.230318927142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"formation_energy_per_atom": null,
"energy_uncorrected": -102.92846498,
"band_gap": 0.2614000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 7.9999874,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:31.047000Z",
"spacegroup": 2
},
{
"id": "mp-998601",
"created_at": "2022-09-04T14:41:53.182450Z",
"structure_string": "K1 Ca1 Cl3\n1.0\n3.824314 3.822865 0.000000\n-3.824314 3.822865 0.000000\n0.000000 0.000528 5.406517\nK Ca Cl\n1 1 3\ndirect\n0.998047 0.998047 0.000015 K\n0.497894 0.497894 0.514787 Ca\n0.999421 0.495523 0.517224 Cl\n0.507289 0.507289 0.014859 Cl\n0.495523 0.999421 0.517224 Cl\n",
"nsites": 5,
"nelements": 3,
"elements": [
"K",
"Ca",
"Cl"
],
"chemical_system": "Ca-Cl-K",
"density": 1.9488821355715602,
"density_atomic": 0.031628597224132554,
"volume": 158.08478525203168,
"volume_molar": 19.040176576042136,
"formula_full": "K1 Ca1 Cl3",
"formula_reduced": "KCaCl3",
"formula_anonymous": "ABC3",
"energy": -21.48816065,
"energy_per_atom": -4.29763213,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -19.64616065,
"band_gap": 4.7457,
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"is_magnetic": false,
"total_magnetization": 0.0002183,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:34.691000Z",
"spacegroup": 8
},
{
"id": "mp-1225287",
"created_at": "2022-09-04T14:41:53.189497Z",
"structure_string": "Fe4 Si1 O9\n1.0\n5.333571 0.000000 0.000000\n-2.555242 4.684254 0.000000\n-0.107552 -0.150585 7.378896\nFe Si O\n4 1 9\ndirect\n0.331743 0.672281 0.915541 Fe\n0.007285 0.678820 0.500280 Fe\n0.330424 0.328965 0.500817 Fe\n0.671733 0.000590 0.501806 Fe\n0.666476 0.331526 0.904061 Si\n0.998405 0.989927 0.628404 O\n0.969860 0.585428 0.977877 O\n0.411402 0.386681 0.976027 O\n0.619898 0.027872 0.977257 O\n0.326237 0.668644 0.649066 O\n0.659277 0.324522 0.673497 O\n0.990552 0.348525 0.388992 O\n0.667568 0.653525 0.387678 O\n0.349140 0.002693 0.381696 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Fe",
"Si",
"O"
],
"chemical_system": "Fe-O-Si",
"density": 3.562065186751561,
"density_atomic": 0.07594131782614062,
"volume": 184.35287141120563,
"volume_molar": 7.929992436774715,
"formula_full": "Fe4 Si1 O9",
"formula_reduced": "Fe4SiO9",
"formula_anonymous": "AB4C9",
"energy": -107.91925491,
"energy_per_atom": -7.708518207857144,
"energy_above_hull": null,
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"energy_uncorrected": -92.71225491,
"band_gap": 0.0910999999999999,
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"updated_at": "2021-11-28T01:35:27.238000Z",
"spacegroup": 1
},
{
"id": "mp-861958",
"created_at": "2022-09-04T14:41:53.193616Z",
"structure_string": "Ti2 Mn1 Be1\n1.0\n0.000000 2.967260 2.967260\n2.967260 0.000000 2.967260\n2.967260 2.967260 0.000000\nTi Mn Be\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Ti\n0.750000 0.750000 0.750000 Ti\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Be\n",
"nsites": 4,
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"elements": [
"Ti",
"Mn",
"Be"
],
"chemical_system": "Be-Mn-Ti",
"density": 5.074746067402057,
"density_atomic": 0.07655317177873254,
"volume": 52.251264148290346,
"volume_molar": 7.86661168972365,
"formula_full": "Ti2 Mn1 Be1",
"formula_reduced": "Ti2MnBe",
"formula_anonymous": "ABC2",
"energy": -29.50597512,
"energy_per_atom": -7.37649378,
"energy_above_hull": null,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:30.386000Z",
"spacegroup": 225
},
{
"id": "mp-753988",
"created_at": "2022-09-04T14:41:53.198658Z",
"structure_string": "V4 Cr4 O12\n1.0\n5.116499 0.000000 0.000000\n0.001414 5.496804 0.000000\n0.006531 0.756411 7.468026\nV Cr O\n4 4 12\ndirect\n0.498925 0.200175 0.850697 V\n0.999590 0.702286 0.850772 V\n0.500524 0.794486 0.647563 V\n0.999590 0.300545 0.149467 V\n0.998994 0.300351 0.649246 Cr\n0.500304 0.200937 0.350812 Cr\n0.000530 0.699186 0.349008 Cr\n0.500883 0.803557 0.152738 Cr\n0.301006 0.495947 0.748180 O\n0.851162 0.346050 0.900554 O\n0.650798 0.149954 0.598821 O\n0.195116 0.998431 0.748806 O\n0.151262 0.350495 0.400875 O\n0.650017 0.845679 0.902725 O\n0.848713 0.648645 0.596586 O\n0.351511 0.152977 0.100332 O\n0.347534 0.851229 0.400224 O\n0.153732 0.655383 0.099938 O\n0.697494 0.502962 0.251162 O\n0.802315 0.000725 0.251492 O\n",
"nsites": 20,
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"elements": [
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"Cr",
"O"
],
"chemical_system": "Cr-O-V",
"density": 4.773230239721962,
"density_atomic": 0.09522281789154023,
"volume": 210.03369195375214,
"volume_molar": 6.3242622864398745,
"formula_full": "V4 Cr4 O12",
"formula_reduced": "VCrO3",
"formula_anonymous": "ABC3",
"energy": -183.11036012,
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"updated_at": "2021-11-28T01:35:31.558000Z",
"spacegroup": 1
},
{
"id": "mp-758542",
"created_at": "2022-09-04T14:41:53.199285Z",
"structure_string": "Li24 Cu24 P24 O96\n1.0\n4.910996 -8.506095 0.000000\n4.910996 8.506095 0.000000\n0.000000 0.000000 21.619576\nLi Cu P O\n24 24 24 96\ndirect\n0.145822 0.828561 0.673811 Li\n0.189130 0.881436 0.009392 Li\n0.180139 0.790413 0.374383 Li\n0.118564 0.307694 0.676058 Li\n0.331380 0.686741 0.823082 Li\n0.313259 0.644639 0.489749 Li\n0.355361 0.668620 0.156415 Li\n0.171439 0.317261 0.340478 Li\n0.209587 0.389726 0.041050 Li\n0.610274 0.819861 0.707717 Li\n0.307694 0.189130 0.842725 Li\n0.317261 0.145822 0.507145 Li\n0.682739 0.854178 0.007145 Li\n0.692306 0.810870 0.342725 Li\n0.389726 0.180139 0.207717 Li\n0.790413 0.610274 0.541050 Li\n0.828561 0.682739 0.840478 Li\n0.644639 0.331380 0.656415 Li\n0.686741 0.355361 0.989749 Li\n0.668620 0.313259 0.323082 Li\n0.881436 0.692306 0.176058 Li\n0.819861 0.209587 0.874383 Li\n0.810870 0.118564 0.509392 Li\n0.854178 0.171439 0.173811 Li\n0.997968 0.956539 0.427671 Cu\n0.047627 0.558107 0.909267 Cu\n0.044183 0.515791 0.245237 Cu\n0.979164 0.458553 0.583746 Cu\n0.479389 0.020836 0.917080 Cu\n0.471608 0.955817 0.578571 Cu\n0.043461 0.041428 0.094337 Cu\n0.510480 0.952373 0.242600 Cu\n0.041428 0.997968 0.261004 Cu\n0.441893 0.489520 0.575934 Cu\n0.484209 0.528392 0.911904 Cu\n0.541447 0.520611 0.250413 Cu\n0.458553 0.479389 0.750413 Cu\n0.515791 0.471608 0.411904 Cu\n0.558107 0.510480 0.075934 Cu\n0.958572 0.002032 0.761004 Cu\n0.489520 0.047627 0.742600 Cu\n0.956539 0.958572 0.594337 Cu\n0.528392 0.044183 0.078571 Cu\n0.520611 0.979164 0.417080 Cu\n0.020836 0.541447 0.083746 Cu\n0.955817 0.484209 0.745237 Cu\n0.952373 0.441893 0.409267 Cu\n0.002032 0.043461 0.927671 Cu\n0.173634 0.863460 0.814274 P\n0.125854 0.767420 0.506512 P\n0.217264 0.875389 0.152390 P\n0.124611 0.341875 0.819057 P\n0.330275 0.693214 0.009381 P\n0.136540 0.310174 0.480940 P\n0.306786 0.637061 0.676048 P\n0.362939 0.669725 0.342714 P\n0.232580 0.358434 0.173179 P\n0.641566 0.874146 0.839846 P\n0.341875 0.217264 0.985724 P\n0.310174 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