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{
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"results": [
{
"id": "mp-4699",
"created_at": "2022-09-04T14:42:27.686984Z",
"structure_string": "Na4 Ta4 O12\n1.0\n3.911761 -3.947060 0.000000\n3.911761 3.947060 0.000000\n0.000000 0.000000 7.902826\nNa Ta O\n4 4 12\ndirect\n0.990302 0.009698 0.750000 Na\n0.009698 0.990302 0.250000 Na\n0.497246 0.502754 0.750000 Na\n0.502754 0.497246 0.250000 Na\n0.500000 0.000000 0.000000 Ta\n0.500000 0.000000 0.500000 Ta\n0.000000 0.500000 0.000000 Ta\n0.000000 0.500000 0.500000 Ta\n0.968659 0.457361 0.750000 O\n0.031341 0.542639 0.250000 O\n0.457361 0.968659 0.250000 O\n0.542639 0.031341 0.750000 O\n0.212014 0.787986 0.536196 O\n0.787986 0.212014 0.036196 O\n0.787986 0.212014 0.463804 O\n0.212014 0.787986 0.963804 O\n0.289440 0.289440 0.000000 O\n0.710560 0.710560 0.500000 O\n0.710560 0.710560 0.000000 O\n0.289440 0.289440 0.500000 O\n",
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"density": 6.857101884357956,
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"formula_full": "Na4 Ta4 O12",
"formula_reduced": "NaTaO3",
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"updated_at": "2021-11-28T01:35:51.135000Z",
"spacegroup": 63
},
{
"id": "mp-1112416",
"created_at": "2022-09-04T14:40:15.061582Z",
"structure_string": "Rb2 Tb1 Cu1 Cl6\n1.0\n0.000000 5.220694 5.220694\n5.220694 0.000000 5.220694\n5.220694 5.220694 0.000000\nRb Tb Cu Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Tb\n0.500000 0.500000 0.500000 Cu\n0.745932 0.254068 0.254068 Cl\n0.254068 0.254068 0.745932 Cl\n0.254068 0.745932 0.745932 Cl\n0.254068 0.745932 0.254068 Cl\n0.745932 0.254068 0.745932 Cl\n0.745932 0.745932 0.254068 Cl\n",
"nsites": 10,
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"elements": [
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"Tb",
"Cu",
"Cl"
],
"chemical_system": "Cl-Cu-Rb-Tb",
"density": 3.5366863561841337,
"density_atomic": 0.03513866747817035,
"volume": 284.586773423108,
"volume_molar": 17.138216079881836,
"formula_full": "Rb2 Tb1 Cu1 Cl6",
"formula_reduced": "Rb2TbCuCl6",
"formula_anonymous": "ABC2D6",
"energy": -43.1414797,
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"updated_at": "2021-11-28T01:34:56.977000Z",
"spacegroup": 225
},
{
"id": "mp-1203326",
"created_at": "2022-09-04T14:39:48.695482Z",
"structure_string": "Ga8 Hg12 Cl32\n1.0\n15.728741 0.000000 0.000000\n0.000000 7.409572 0.000000\n0.000000 1.982177 14.746629\nGa Hg Cl\n8 12 32\ndirect\n0.316761 0.600114 0.905109 Ga\n0.816761 0.399886 0.594891 Ga\n0.683239 0.399886 0.094891 Ga\n0.183239 0.600114 0.405109 Ga\n0.897639 0.804893 0.221709 Ga\n0.397639 0.195107 0.278291 Ga\n0.102361 0.195107 0.778291 Ga\n0.602361 0.804893 0.721709 Ga\n0.136897 0.184551 0.108904 Hg\n0.636897 0.815449 0.391096 Hg\n0.863103 0.815449 0.891096 Hg\n0.363103 0.184551 0.608904 Hg\n0.259366 0.007470 0.034775 Hg\n0.759366 0.992530 0.465225 Hg\n0.740634 0.992530 0.965225 Hg\n0.240634 0.007470 0.534775 Hg\n0.024050 0.367205 0.195470 Hg\n0.524050 0.632795 0.304530 Hg\n0.975950 0.632795 0.804530 Hg\n0.475950 0.367205 0.695470 Hg\n0.329614 0.675924 0.759132 Cl\n0.829614 0.324076 0.740868 Cl\n0.670386 0.324076 0.240868 Cl\n0.170386 0.675924 0.259132 Cl\n0.184791 0.594743 0.954092 Cl\n0.684791 0.405257 0.545908 Cl\n0.815209 0.405257 0.045908 Cl\n0.315209 0.594743 0.454092 Cl\n0.379625 0.825136 0.974243 Cl\n0.879625 0.174864 0.525757 Cl\n0.620375 0.174864 0.025757 Cl\n0.120375 0.825136 0.474243 Cl\n0.389060 0.356010 0.954031 Cl\n0.889060 0.643990 0.545969 Cl\n0.610940 0.643990 0.045969 Cl\n0.110940 0.356010 0.454031 Cl\n0.762910 0.845041 0.189700 Cl\n0.262910 0.154959 0.310300 Cl\n0.237090 0.154959 0.810300 Cl\n0.737090 0.845041 0.689700 Cl\n0.914587 0.517180 0.293706 Cl\n0.414587 0.482820 0.206294 Cl\n0.085413 0.482820 0.706294 Cl\n0.585413 0.517180 0.793706 Cl\n0.937400 0.991994 0.315178 Cl\n0.437400 0.008006 0.184822 Cl\n0.062600 0.008006 0.684822 Cl\n0.562600 0.991994 0.815178 Cl\n0.978010 0.822353 0.100232 Cl\n0.478010 0.177647 0.399768 Cl\n0.021990 0.177647 0.899768 Cl\n0.521990 0.822353 0.600232 Cl\n",
"nsites": 52,
"nelements": 3,
"elements": [
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"Hg",
"Cl"
],
"chemical_system": "Cl-Ga-Hg",
"density": 3.960821937258483,
"density_atomic": 0.030256835614946975,
"volume": 1718.6199066472052,
"volume_molar": 19.90340575147602,
"formula_full": "Ga8 Hg12 Cl32",
"formula_reduced": "Ga2Hg3Cl8",
"formula_anonymous": "A2B3C8",
"energy": -152.98241083,
"energy_per_atom": -2.9419694390384614,
"energy_above_hull": null,
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"energy_uncorrected": -133.33441083,
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"updated_at": "2021-11-28T01:34:39.541000Z",
"spacegroup": 14
},
{
"id": "mp-1225825",
"created_at": "2022-09-04T14:41:20.965211Z",
"structure_string": "La3 Gd1 Br4 O4\n1.0\n4.107894 0.000000 0.000000\n0.000000 4.107894 0.000000\n0.000000 0.000000 15.342927\nLa Gd Br O\n3 1 4 4\ndirect\n0.500000 0.500000 0.579186 La\n0.000000 0.000000 0.419796 La\n0.000000 0.000000 0.922828 La\n0.500000 0.500000 0.074127 Gd\n0.500000 0.500000 0.319025 Br\n0.500000 0.500000 0.821581 Br\n0.000000 0.000000 0.176969 Br\n0.000000 0.000000 0.681272 Br\n0.500000 0.000000 0.002578 O\n0.500000 0.000000 0.500030 O\n0.000000 0.500000 0.002578 O\n0.000000 0.500000 0.500030 O\n",
"nsites": 12,
"nelements": 4,
"elements": [
"La",
"Gd",
"Br",
"O"
],
"chemical_system": "Br-Gd-La-O",
"density": 6.141542944988063,
"density_atomic": 0.046348381200335666,
"volume": 258.9087189071685,
"volume_molar": 12.993206243752018,
"formula_full": "La3 Gd1 Br4 O4",
"formula_reduced": "La3Gd(BrO)4",
"formula_anonymous": "AB3C4D4",
"energy": -95.73311886,
"energy_per_atom": -7.977759905,
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"band_gap": 2.5314,
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"total_magnetization": 6.9906548,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:24.159000Z",
"spacegroup": 99
},
{
"id": "mp-1214298",
"created_at": "2022-09-04T14:40:10.689511Z",
"structure_string": "Ba4 V4 Cd4 F28\n1.0\n2.763500 7.080179 0.000000\n-2.763500 7.080179 0.000000\n0.000000 0.494405 15.370276\nBa V Cd F\n4 4 4 28\ndirect\n0.647889 0.731443 0.875691 Ba\n0.352111 0.268557 0.124309 Ba\n0.268557 0.352111 0.624309 Ba\n0.731443 0.647889 0.375691 Ba\n0.384969 0.370675 0.875176 V\n0.615031 0.629325 0.124824 V\n0.629325 0.615031 0.624824 V\n0.370675 0.384969 0.375176 V\n0.000000 0.000000 0.500000 Cd\n0.000000 0.000000 0.000000 Cd\n0.954525 0.045475 0.750000 Cd\n0.045475 0.954525 0.250000 Cd\n0.423523 0.747330 0.516578 F\n0.576477 0.252670 0.483422 F\n0.252670 0.576477 0.983422 F\n0.747330 0.423523 0.016578 F\n0.685644 0.816864 0.590677 F\n0.314356 0.183136 0.409323 F\n0.183136 0.314356 0.909323 F\n0.816864 0.685644 0.090677 F\n0.546200 0.121631 0.776934 F\n0.453800 0.878369 0.223066 F\n0.878369 0.453800 0.723066 F\n0.121631 0.546200 0.276934 F\n0.603054 0.383163 0.657262 F\n0.396946 0.616837 0.342738 F\n0.616837 0.396946 0.842738 F\n0.383163 0.603054 0.157262 F\n0.345549 0.898724 0.702480 F\n0.654451 0.101276 0.297520 F\n0.101276 0.654451 0.797520 F\n0.898724 0.345549 0.202480 F\n0.663748 0.064807 0.952063 F\n0.336252 0.935193 0.047937 F\n0.935193 0.336252 0.547937 F\n0.064807 0.663748 0.452063 F\n0.842456 0.034097 0.128832 F\n0.157544 0.965903 0.871168 F\n0.965903 0.157544 0.371168 F\n0.034097 0.842456 0.628832 F\n",
"nsites": 40,
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"elements": [
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"Cd",
"F"
],
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"density": 4.789072596900758,
"density_atomic": 0.06650351849255051,
"volume": 601.4719357214259,
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"formula_full": "Ba4 V4 Cd4 F28",
"formula_reduced": "BaVCdF7",
"formula_anonymous": "ABCD7",
"energy": -233.36184979,
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"updated_at": "2021-11-28T01:34:50.427000Z",
"spacegroup": 15
},
{
"id": "mp-1228174",
"created_at": "2022-09-04T14:46:19.761698Z",
"structure_string": "Ba7 Ti2 Nb4 O21\n1.0\n16.795478 -2.930597 0.000000\n16.795478 2.930597 0.000000\n16.284126 0.000000 5.050121\nBa Ti Nb O\n7 2 4 21\ndirect\n0.764616 0.764616 0.764616 Ba\n0.235384 0.235384 0.235384 Ba\n0.851209 0.851209 0.851209 Ba\n0.148791 0.148791 0.148791 Ba\n0.617716 0.617716 0.617716 Ba\n0.382284 0.382284 0.382284 Ba\n0.000000 0.000000 0.000000 Ba\n0.924494 0.924494 0.924494 Ti\n0.075506 0.075506 0.075506 Ti\n0.543304 0.543304 0.543304 Nb\n0.456696 0.456696 0.456696 Nb\n0.692392 0.692392 0.692392 Nb\n0.307608 0.307608 0.307608 Nb\n0.745216 0.229454 0.745216 O\n0.745216 0.745216 0.229454 O\n0.229454 0.745216 0.745216 O\n0.254784 0.770546 0.254784 O\n0.254784 0.254784 0.770546 O\n0.770546 0.254784 0.254784 O\n0.877505 0.385277 0.877505 O\n0.877505 0.877505 0.385277 O\n0.385277 0.877505 0.877505 O\n0.122495 0.614723 0.122495 O\n0.122495 0.122495 0.614723 O\n0.614723 0.122495 0.122495 O\n0.637503 0.145789 0.637503 O\n0.637503 0.637503 0.145789 O\n0.145789 0.637503 0.637503 O\n0.362497 0.854211 0.362497 O\n0.362497 0.362497 0.854211 O\n0.854211 0.362497 0.362497 O\n0.500000 0.500000 0.000000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n",
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"density": 5.894187731099025,
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"volume": 497.14176357583716,
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"formula_full": "Ba7 Ti2 Nb4 O21",
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"energy": -286.91500588,
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},
{
"id": "mp-14680",
"created_at": "2022-09-04T14:43:55.132330Z",
"structure_string": "Sr16 Ga16 S40\n1.0\n11.307023 0.000000 0.000000\n0.000000 12.147258 0.000000\n0.000000 0.000000 12.653661\nSr Ga S\n16 16 40\ndirect\n0.747128 0.253478 0.689884 Sr\n0.247128 0.746522 0.810116 Sr\n0.752872 0.753478 0.310116 Sr\n0.252872 0.246522 0.189884 Sr\n0.252872 0.746522 0.310116 Sr\n0.752872 0.253478 0.189884 Sr\n0.247128 0.246522 0.689884 Sr\n0.747128 0.753478 0.810116 Sr\n0.497903 0.477678 0.801815 Sr\n0.997903 0.522322 0.698185 Sr\n0.002097 0.977678 0.198185 Sr\n0.502097 0.022322 0.301815 Sr\n0.502097 0.522322 0.198185 Sr\n0.002097 0.477678 0.301815 Sr\n0.997903 0.022322 0.801815 Sr\n0.497903 0.977678 0.698185 Sr\n0.559232 0.295130 0.450895 Ga\n0.059232 0.704870 0.049105 Ga\n0.940768 0.795130 0.549105 Ga\n0.440768 0.204870 0.950895 Ga\n0.440768 0.704870 0.549105 Ga\n0.940768 0.295130 0.950895 Ga\n0.059232 0.204870 0.450895 Ga\n0.559232 0.795130 0.049105 Ga\n0.776052 0.536114 0.028633 Ga\n0.276052 0.463886 0.471367 Ga\n0.723948 0.036114 0.971367 Ga\n0.223948 0.963886 0.528633 Ga\n0.223948 0.463886 0.971367 Ga\n0.723948 0.536114 0.528633 Ga\n0.276052 0.963886 0.028633 Ga\n0.776052 0.036114 0.471367 Ga\n0.750346 0.361625 0.461807 S\n0.250346 0.638375 0.038193 S\n0.749654 0.861625 0.538193 S\n0.249654 0.138375 0.961807 S\n0.249654 0.638375 0.538193 S\n0.749654 0.361625 0.961807 S\n0.250346 0.138375 0.461807 S\n0.750346 0.861625 0.038193 S\n0.234960 0.486125 0.793712 S\n0.734960 0.513875 0.706288 S\n0.265040 0.986125 0.206288 S\n0.765040 0.013875 0.293712 S\n0.765040 0.513875 0.206288 S\n0.265040 0.486125 0.293712 S\n0.734960 0.013875 0.793712 S\n0.234960 0.986125 0.706288 S\n0.428208 0.382647 0.563005 S\n0.007517 0.225260 0.280456 S\n0.928208 0.617353 0.936995 S\n0.571792 0.117353 0.063005 S\n0.571792 0.617353 0.436995 S\n0.071792 0.382647 0.063005 S\n0.928208 0.117353 0.563005 S\n0.428208 0.882647 0.936995 S\n0.903669 0.119511 0.023679 S\n0.403669 0.880489 0.476321 S\n0.596331 0.619511 0.976321 S\n0.096331 0.380489 0.523679 S\n0.096331 0.880489 0.976321 S\n0.596331 0.119511 0.523679 S\n0.403669 0.380489 0.023679 S\n0.903669 0.619511 0.476321 S\n0.007517 0.725260 0.219544 S\n0.507517 0.274740 0.280456 S\n0.492483 0.225260 0.780456 S\n0.992483 0.774740 0.719544 S\n0.992483 0.274740 0.780456 S\n0.492483 0.725260 0.719544 S\n0.507517 0.774740 0.219544 S\n0.071792 0.882647 0.436995 S\n",
"nsites": 72,
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"elements": [
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"density": 3.630780754728872,
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"volume": 1737.971804631611,
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"formula_full": "Sr16 Ga16 S40",
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"energy": -360.08805386,
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"spacegroup": 61
},
{
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{
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{
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{
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