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{
"id": "mp-761190",
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{
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"structure_string": "Ca1 Cu1 S2\n1.0\n4.621891 0.000000 0.000000\n0.000000 4.621891 0.000000\n0.000000 0.000000 3.811544\nCa Cu S\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Cu\n0.000000 0.500000 0.000000 S\n0.500000 0.000000 0.000000 S\n",
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"formula_full": "Ca1 Cu1 S2",
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"updated_at": "2021-11-28T01:36:43.730000Z",
"spacegroup": 123
},
{
"id": "mp-1235227",
"created_at": "2022-09-04T14:44:43.991974Z",
"structure_string": "Li1 Ta1 Nb1 Ag2 O6\n1.0\n-4.095991 0.153480 0.086781\n0.051760 -0.153479 -4.096580\n0.303318 -8.108717 -0.305926\nLi Ta Nb Ag O\n1 1 1 2 6\ndirect\n0.800823 0.199177 0.622043 Li\n0.426881 0.573118 0.764375 Ta\n0.526701 0.473300 0.256064 Nb\n0.984357 0.015646 0.021616 Ag\n0.074275 0.925728 0.430678 Ag\n0.538183 0.976267 0.248079 O\n0.455834 0.043714 0.758994 O\n0.491523 0.508476 0.001620 O\n0.488074 0.511926 0.514459 O\n0.023733 0.461817 0.248079 O\n0.956285 0.544166 0.758993 O\n",
"nsites": 11,
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"elements": [
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"Ag",
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],
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"density": 7.253467160924947,
"density_atomic": 0.08109243008988513,
"volume": 135.64767991053284,
"volume_molar": 7.4262674744423,
"formula_full": "Li1 Ta1 Nb1 Ag2 O6",
"formula_reduced": "LiTaNb(AgO3)2",
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"spacegroup": 8
},
{
"id": "mp-759087",
"created_at": "2022-09-04T14:44:44.281224Z",
"structure_string": "Li8 Fe8 Si8 O32\n1.0\n5.136732 0.000000 0.000000\n0.000000 10.299928 0.000000\n0.000000 0.000000 13.465100\nLi Fe Si O\n8 8 8 32\ndirect\n0.066054 0.036689 0.246369 Li\n0.552553 0.211282 0.998522 Li\n0.552553 0.288718 0.498522 Li\n0.066054 0.463311 0.746369 Li\n0.933946 0.536689 0.246369 Li\n0.447447 0.711282 0.998522 Li\n0.447447 0.788718 0.498522 Li\n0.933946 0.963311 0.746369 Li\n0.918265 0.033168 0.496745 Fe\n0.555135 0.214339 0.250436 Fe\n0.555135 0.285661 0.750436 Fe\n0.918265 0.466832 0.996745 Fe\n0.081735 0.533168 0.496745 Fe\n0.444865 0.714339 0.250436 Fe\n0.444865 0.785661 0.750436 Fe\n0.081735 0.966832 0.996745 Fe\n0.429635 0.034427 0.624287 Si\n0.052057 0.216401 0.872536 Si\n0.052057 0.283599 0.372536 Si\n0.429635 0.465573 0.124287 Si\n0.570365 0.534427 0.624287 Si\n0.947943 0.716401 0.872536 Si\n0.947943 0.783599 0.372536 Si\n0.570365 0.965573 0.124287 Si\n0.883698 0.996005 0.115196 O\n0.574924 0.975003 0.525085 O\n0.452490 0.040739 0.222500 O\n0.990449 0.059606 0.878640 O\n0.491300 0.190457 0.631822 O\n0.920648 0.214479 0.470766 O\n0.920106 0.282525 0.773498 O\n0.368366 0.242381 0.867997 O\n0.368366 0.257619 0.367997 O\n0.920106 0.217475 0.273498 O\n0.920648 0.285521 0.970766 O\n0.491300 0.309543 0.131822 O\n0.990449 0.440394 0.378640 O\n0.452490 0.459261 0.722500 O\n0.574924 0.524997 0.025085 O\n0.883698 0.503995 0.615196 O\n0.116302 0.496005 0.115196 O\n0.425076 0.475003 0.525085 O\n0.547510 0.540739 0.222500 O\n0.009551 0.559606 0.878640 O\n0.508700 0.690457 0.631822 O\n0.079352 0.714479 0.470766 O\n0.079894 0.782525 0.773498 O\n0.631634 0.742381 0.867997 O\n0.631634 0.757619 0.367997 O\n0.079894 0.717475 0.273498 O\n0.079352 0.785521 0.970766 O\n0.508700 0.809543 0.131822 O\n0.009551 0.940394 0.378640 O\n0.547510 0.959261 0.722500 O\n0.425076 0.024997 0.025085 O\n0.116302 0.003995 0.615196 O\n",
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"elements": [
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"O"
],
"chemical_system": "Fe-Li-O-Si",
"density": 2.8878403436102316,
"density_atomic": 0.07860629869577775,
"volume": 712.4111035520361,
"volume_molar": 7.661142758173746,
"formula_full": "Li8 Fe8 Si8 O32",
"formula_reduced": "LiFeSiO4",
"formula_anonymous": "ABCD4",
"energy": -425.65760353,
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"updated_at": "2021-11-28T01:36:45.240000Z",
"spacegroup": 29
},
{
"id": "mp-1224743",
"created_at": "2022-09-04T14:44:43.595574Z",
"structure_string": "Fe4 Ni2 P4 O16\n1.0\n4.857539 0.000000 0.000000\n0.000000 6.022831 0.000000\n0.000000 0.124032 10.408174\nFe Ni P O\n4 2 4 16\ndirect\n0.018448 0.237052 0.469383 Fe\n0.518448 0.762948 0.530617 Fe\n0.000350 0.500439 0.752830 Fe\n0.500350 0.499561 0.247170 Fe\n0.989863 0.763334 0.027203 Ni\n0.489863 0.236666 0.972797 Ni\n0.429168 0.743430 0.853067 P\n0.929168 0.256570 0.146933 P\n0.569731 0.259422 0.653922 P\n0.069731 0.740578 0.346078 P\n0.746617 0.727087 0.858397 O\n0.246617 0.272913 0.141603 O\n0.253493 0.277583 0.647581 O\n0.753493 0.722417 0.352419 O\n0.312683 0.937875 0.932624 O\n0.812683 0.062125 0.067376 O\n0.683216 0.067319 0.572080 O\n0.183216 0.932681 0.427920 O\n0.278861 0.532199 0.915843 O\n0.778861 0.467801 0.084157 O\n0.718416 0.469978 0.590832 O\n0.218416 0.530022 0.409168 O\n0.179634 0.747400 0.206045 O\n0.679634 0.252600 0.793955 O\n0.819521 0.252337 0.287031 O\n0.319521 0.747663 0.712969 O\n",
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"elements": [
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],
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"density_atomic": 0.08538504876038654,
"volume": 304.5029589777832,
"volume_molar": 7.052921849233524,
"formula_full": "Fe4 Ni2 P4 O16",
"formula_reduced": "Fe2Ni(PO4)2",
"formula_anonymous": "AB2C2D8",
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},
{
"id": "mp-1214823",
"created_at": "2022-09-04T14:44:43.699321Z",
"structure_string": "Al1 Tl1 Fe2 F2\n1.0\n4.934536 0.000000 0.000000\n0.000000 4.934536 0.000000\n0.000000 0.000000 6.236521\nAl Tl Fe F\n1 1 2 2\ndirect\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Tl\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.000000 0.285491 F\n0.000000 0.000000 0.714509 F\n",
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],
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"formula_full": "Al1 Tl1 Fe2 F2",
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{
"id": "mp-504353",
"created_at": "2022-09-04T14:44:43.815004Z",
"structure_string": "Li2 Sb2 P8 O24\n1.0\n3.564373 8.204417 0.000000\n-3.564373 8.204417 0.000000\n0.000000 5.702735 7.994546\nLi Sb P O\n2 2 8 24\ndirect\n0.692556 0.307444 0.750000 Li\n0.307444 0.692556 0.250000 Li\n0.173581 0.826419 0.750000 Sb\n0.826419 0.173581 0.250000 Sb\n0.005180 0.706322 0.190063 P\n0.418182 0.304013 0.119577 P\n0.695987 0.581818 0.380423 P\n0.293678 0.994820 0.309937 P\n0.706322 0.005180 0.690063 P\n0.304013 0.418182 0.619577 P\n0.581818 0.695987 0.880423 P\n0.994820 0.293678 0.809937 P\n0.596966 0.161025 0.197402 O\n0.217783 0.475690 0.226085 O\n0.981813 0.769263 0.023372 O\n0.824714 0.674354 0.341638 O\n0.980682 0.155416 0.777854 O\n0.325646 0.175286 0.158362 O\n0.230737 0.018187 0.476628 O\n0.588238 0.549310 0.564145 O\n0.450690 0.411762 0.935855 O\n0.524310 0.782217 0.273915 O\n0.838975 0.403034 0.302598 O\n0.844584 0.019318 0.722146 O\n0.155416 0.980682 0.277854 O\n0.161025 0.596966 0.697402 O\n0.475690 0.217783 0.726085 O\n0.549310 0.588238 0.064145 O\n0.411762 0.450690 0.435855 O\n0.769263 0.981813 0.523372 O\n0.674354 0.824714 0.841638 O\n0.019318 0.844584 0.222146 O\n0.175286 0.325646 0.658362 O\n0.018187 0.230737 0.976628 O\n0.782217 0.524310 0.773915 O\n0.403034 0.838975 0.802598 O\n",
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"spacegroup": 15
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{
"id": "mp-1185258",
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"structure_string": "Li3 Pu1\n1.0\n-2.198077 2.198077 4.913949\n2.198077 -2.198077 4.913949\n2.198077 2.198077 -4.913949\nLi Pu\n3 1\ndirect\n0.750000 0.250000 0.500000 Li\n0.250000 0.750000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Pu\n",
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"formula_full": "Li3 Pu1",
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{
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"created_at": "2022-09-04T14:44:44.285654Z",
"structure_string": "Pr1 Dy1 In2\n1.0\n0.000000 3.839550 3.839550\n3.839550 0.000000 3.839550\n3.839550 3.839550 0.000000\nPr Dy In\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Pr\n0.500000 0.500000 0.500000 Dy\n0.250000 0.250000 0.250000 In\n0.750000 0.750000 0.750000 In\n",
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{
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"structure_string": "Ba3 Sr1 Co4 O12\n1.0\n-0.011623 -0.016007 -4.830444\n-2.836387 -4.914343 -0.023356\n-8.504262 4.912053 -0.004389\nBa Sr Co O\n3 1 4 12\ndirect\n0.250399 0.999493 0.666884 Ba\n0.748903 0.000608 0.331498 Ba\n0.750402 0.499865 0.835099 Ba\n0.246387 0.500335 0.168141 Sr\n0.000404 0.999938 0.003726 Co\n0.999820 0.500118 0.496033 Co\n0.500598 0.000103 0.003854 Co\n0.500164 0.499964 0.495960 Co\n0.750419 0.500338 0.345520 O\n0.745596 0.999967 0.854094 O\n0.254630 0.999353 0.152422 O\n0.249848 0.499756 0.646615 O\n0.765322 0.778185 0.076359 O\n0.740243 0.225116 0.076444 O\n0.748035 0.279948 0.570750 O\n0.751679 0.720036 0.570874 O\n0.251776 0.718539 0.420348 O\n0.248339 0.281640 0.420115 O\n0.237911 0.223370 0.932563 O\n0.259124 0.773323 0.932701 O\n",
"nsites": 20,
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{
"id": "mp-1517801",
"created_at": "2022-09-04T14:44:44.398761Z",
"structure_string": "K1 Sr1 Sb1 W1 O6\n1.0\n-0.000000 -4.218984 -4.218984\n4.218984 -0.000000 -4.218984\n4.218984 -4.218984 0.000000\nK Sr Sb W O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 Sr\n-0.000000 0.000000 -0.000000 Sb\n0.500000 0.500000 0.500000 W\n0.731716 0.268284 0.268284 O\n0.268284 0.731716 0.731716 O\n0.731716 0.268284 0.731716 O\n0.268284 0.731716 0.268284 O\n0.731716 0.731716 0.268284 O\n0.268284 0.268284 0.731716 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"K",
"Sr",
"Sb",
"W",
"O"
],
"chemical_system": "K-O-Sb-Sr-W",
"density": 5.8410128474735865,
"density_atomic": 0.06658039528449657,
"volume": 150.19436212822438,
"volume_molar": 9.044915900945803,
"formula_full": "K1 Sr1 Sb1 W1 O6",
"formula_reduced": "KSrSbWO6",
"formula_anonymous": "ABCDE6",
"energy": -72.28686249,
"energy_per_atom": -7.228686249000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -63.72686249,
"band_gap": 1.3453,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:44.065000Z",
"spacegroup": 216
},
{
"id": "mp-1186000",
"created_at": "2022-09-04T14:44:45.211895Z",
"structure_string": "Mn1 Tc2 As1\n1.0\n0.000000 3.002069 3.002069\n3.002069 0.000000 3.002069\n3.002069 3.002069 0.000000\nMn Tc As\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Mn\n0.250000 0.250000 0.250000 Tc\n0.750000 0.750000 0.750000 Tc\n0.500000 0.500000 0.500000 As\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Mn",
"Tc",
"As"
],
"chemical_system": "As-Mn-Tc",
"density": 9.999716143940159,
"density_atomic": 0.07392102596768338,
"volume": 54.11180307141179,
"volume_molar": 8.146722371836054,
"formula_full": "Mn1 Tc2 As1",
"formula_reduced": "MnTc2As",
"formula_anonymous": "ABC2",
"energy": -35.05706983,
"energy_per_atom": -8.7642674575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.05706983,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0998116,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:43.628000Z",
"spacegroup": 225
}
]
}