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{
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"results": [
{
"id": "mp-758926",
"created_at": "2022-09-04T14:47:13.412248Z",
"structure_string": "Li2 Fe2 P2 O8\n1.0\n-2.884308 4.739473 -0.000133\n2.884940 0.000359 5.584645\n2.886394 4.741020 -0.000552\nLi Fe P O\n2 2 2 8\ndirect\n0.434203 0.250048 0.433949 Li\n0.184123 0.749969 0.183944 Li\n0.812356 0.249752 0.812293 Fe\n0.562054 0.750206 0.561590 Fe\n0.129710 0.250069 0.129606 P\n0.879555 0.749943 0.879625 P\n0.801771 0.090591 0.247636 O\n0.315900 0.102932 0.133704 O\n0.736730 0.603269 0.212963 O\n0.837871 0.590090 0.711889 O\n0.133651 0.396946 0.316029 O\n0.247785 0.409726 0.801958 O\n0.711312 0.909545 0.838186 O\n0.212980 0.896913 0.736628 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Li",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 3.4294724757749875,
"density_atomic": 0.09164032669461013,
"volume": 152.77117078221215,
"volume_molar": 6.571496389432006,
"formula_full": "Li2 Fe2 P2 O8",
"formula_reduced": "LiFePO4",
"formula_anonymous": "ABCD4",
"energy": -104.98741293,
"energy_per_atom": -7.4991009235714285,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -94.97941293,
"band_gap": 3.5158,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.0001327,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:56.846000Z",
"spacegroup": 43
},
{
"id": "mp-1185549",
"created_at": "2022-09-04T14:47:10.628133Z",
"structure_string": "Mg149 Br1\n1.0\n13.776647 -7.953955 0.000000\n-0.000000 15.907910 -0.000000\n0.000000 0.000000 15.604007\nMg Br\n149 1\ndirect\n0.204402 0.001018 -0.000000 Mg\n0.796616 0.001018 -0.000000 Mg\n0.400832 0.200416 -0.000000 Mg\n0.799584 0.200416 -0.000000 Mg\n0.600459 0.200920 -0.000000 Mg\n0.204402 0.203384 -0.000000 Mg\n0.998982 0.203384 -0.000000 Mg\n0.600459 0.399540 -0.000000 Mg\n0.799080 0.399541 -0.000000 Mg\n0.200003 0.400005 -0.000000 Mg\n0.401200 0.401680 -0.000000 Mg\n0.000480 0.401680 -0.000000 Mg\n0.598320 0.598800 -0.000000 Mg\n0.000480 0.598800 -0.000000 Mg\n0.799584 0.599168 -0.000000 Mg\n0.201000 0.600499 -0.000000 Mg\n0.399500 0.600499 -0.000000 Mg\n0.796616 0.795598 -0.000000 Mg\n0.998982 0.795598 -0.000000 Mg\n0.399500 0.799000 -0.000000 Mg\n0.599995 0.799997 -0.000000 Mg\n0.200003 0.799997 -0.000000 Mg\n0.598320 0.999521 -0.000000 Mg\n0.401200 0.999521 -0.000000 Mg\n0.666667 0.333333 0.166060 Mg\n0.466406 0.133354 0.166247 Mg\n0.666949 0.133354 0.166247 Mg\n0.466406 0.333051 0.166247 Mg\n0.866647 0.333051 0.166247 Mg\n0.666949 0.533594 0.166247 Mg\n0.866647 0.533594 0.166247 Mg\n0.266595 0.533190 0.166416 Mg\n0.466810 0.733405 0.166416 Mg\n0.266595 0.733405 0.166416 Mg\n0.266687 0.333332 0.166598 Mg\n0.066645 0.333332 0.166598 Mg\n0.666668 0.733313 0.166598 Mg\n0.066645 0.733313 0.166598 Mg\n0.666668 0.933355 0.166598 Mg\n0.266687 0.933355 0.166598 Mg\n0.867038 0.132962 0.166964 Mg\n0.265925 0.132962 0.166964 Mg\n0.867038 0.734075 0.166964 Mg\n0.466485 0.533515 0.166889 Mg\n0.067030 0.533515 0.166889 Mg\n0.466485 0.932970 0.166889 Mg\n0.067506 0.135012 0.170011 Mg\n0.864988 0.932494 0.170011 Mg\n0.067506 0.932494 0.170011 Mg\n0.000000 0.000000 0.332147 Mg\n0.800035 0.199965 0.332779 Mg\n0.399931 0.199965 0.332779 Mg\n0.800035 0.600070 0.332779 Mg\n0.600156 0.200312 0.332895 Mg\n0.799688 0.399844 0.332895 Mg\n0.600156 0.399844 0.332895 Mg\n0.199920 0.399839 0.332844 Mg\n0.199920 0.800080 0.332844 Mg\n0.600160 0.800080 0.332844 Mg\n0.200198 0.600099 0.333135 Mg\n0.399901 0.600099 0.333135 Mg\n0.399901 0.799802 0.333135 Mg\n0.400272 0.000011 0.333489 Mg\n0.599739 0.000011 0.333489 Mg\n0.400272 0.400261 0.333489 Mg\n-0.000010 0.400261 0.333489 Mg\n-0.000010 0.599729 0.333489 Mg\n0.599739 0.599729 0.333489 Mg\n0.799489 0.000081 0.334499 Mg\n0.200593 0.000081 0.334499 Mg\n0.200593 0.200511 0.334499 Mg\n0.999919 0.200511 0.334499 Mg\n0.799489 0.799407 0.334499 Mg\n0.999919 0.799407 0.334499 Mg\n0.066526 0.133052 0.500000 Mg\n0.267109 0.133554 0.500000 Mg\n0.866446 0.133555 0.500000 Mg\n0.466657 0.133401 0.500000 Mg\n0.666744 0.133401 0.500000 Mg\n0.466657 0.333256 0.500000 Mg\n0.866599 0.333257 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.067129 0.333713 0.500000 Mg\n0.266585 0.333713 0.500000 Mg\n0.666744 0.533343 0.500000 Mg\n0.866599 0.533343 0.500000 Mg\n0.066689 0.533344 0.500000 Mg\n0.466656 0.533344 0.500000 Mg\n0.266667 0.533333 0.500000 Mg\n0.866446 0.732891 0.500000 Mg\n0.466667 0.733333 0.500000 Mg\n0.266667 0.733333 0.500000 Mg\n0.666287 0.733415 0.500000 Mg\n0.067129 0.733415 0.500000 Mg\n0.266585 0.932871 0.500000 Mg\n0.666287 0.932871 0.500000 Mg\n0.466656 0.933311 0.500000 Mg\n0.866948 0.933474 0.500000 Mg\n0.066526 0.933474 0.500000 Mg\n0.799489 0.000081 0.665500 Mg\n0.200593 0.000081 0.665500 Mg\n0.200593 0.200511 0.665500 Mg\n0.999919 0.200511 0.665500 Mg\n0.799489 0.799407 0.665500 Mg\n0.999919 0.799407 0.665500 Mg\n0.400272 0.000011 0.666511 Mg\n0.599739 0.000011 0.666511 Mg\n0.400272 0.400261 0.666511 Mg\n-0.000010 0.400261 0.666511 Mg\n-0.000010 0.599729 0.666511 Mg\n0.599739 0.599729 0.666511 Mg\n0.200198 0.600099 0.666864 Mg\n0.399901 0.600099 0.666864 Mg\n0.399901 0.799802 0.666864 Mg\n0.199920 0.399839 0.667156 Mg\n0.199920 0.800080 0.667156 Mg\n0.600160 0.800080 0.667156 Mg\n0.600156 0.200312 0.667105 Mg\n0.799688 0.399844 0.667105 Mg\n0.600156 0.399844 0.667105 Mg\n0.800035 0.199965 0.667221 Mg\n0.399931 0.199965 0.667221 Mg\n0.800035 0.600070 0.667221 Mg\n0.000000 0.000000 0.667852 Mg\n0.067506 0.135012 0.829989 Mg\n0.864988 0.932494 0.829989 Mg\n0.067506 0.932494 0.829989 Mg\n0.466485 0.533515 0.833112 Mg\n0.067030 0.533515 0.833112 Mg\n0.466485 0.932970 0.833112 Mg\n0.867038 0.132962 0.833036 Mg\n0.265925 0.132962 0.833036 Mg\n0.867038 0.734075 0.833036 Mg\n0.266687 0.333332 0.833403 Mg\n0.066645 0.333332 0.833403 Mg\n0.666668 0.733313 0.833403 Mg\n0.066645 0.733313 0.833403 Mg\n0.666668 0.933355 0.833403 Mg\n0.266687 0.933355 0.833403 Mg\n0.266595 0.533190 0.833584 Mg\n0.466810 0.733405 0.833584 Mg\n0.266595 0.733405 0.833584 Mg\n0.466406 0.133354 0.833754 Mg\n0.666949 0.133354 0.833754 Mg\n0.466406 0.333051 0.833754 Mg\n0.866647 0.333051 0.833754 Mg\n0.666949 0.533594 0.833754 Mg\n0.866647 0.533594 0.833754 Mg\n0.666667 0.333333 0.833940 Mg\n0.000000 0.000000 -0.000000 Br\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"Br"
],
"chemical_system": "Br-Mg",
"density": 1.7972824839671764,
"density_atomic": 0.043863013624248125,
"volume": 3419.737669759147,
"volume_molar": 13.729427739709319,
"formula_full": "Mg149 Br1",
"formula_reduced": "Mg149Br",
"formula_anonymous": "AB149",
"energy": -244.52301158,
"energy_per_atom": -1.6301534105333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -243.98901158000004,
"band_gap": 0.0022999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0625456,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:55.407000Z",
"spacegroup": 187
},
{
"id": "mp-10973",
"created_at": "2022-09-04T14:47:16.765833Z",
"structure_string": "K8 Ga12 Cu4 Se24\n1.0\n5.605030 5.591690 0.000000\n-5.605030 5.591690 0.000000\n0.000000 2.801500 20.957169\nK Ga Cu Se\n8 12 4 24\ndirect\n0.777329 0.393105 0.419807 K\n0.236157 0.103938 0.580445 K\n0.103938 0.236157 0.080445 K\n0.763843 0.896062 0.419555 K\n0.393105 0.777329 0.919807 K\n0.222671 0.606895 0.580193 K\n0.896062 0.763843 0.919555 K\n0.606895 0.222671 0.080193 K\n0.154568 0.280983 0.879291 Ga\n0.845432 0.719017 0.120709 Ga\n0.719017 0.845432 0.620709 Ga\n0.346104 0.719886 0.119690 Ga\n0.280114 0.653896 0.380310 Ga\n0.653896 0.280114 0.880310 Ga\n0.719886 0.346104 0.619690 Ga\n0.557955 0.442045 0.250000 Ga\n0.442045 0.557955 0.750000 Ga\n0.068317 0.931683 0.250000 Ga\n0.280983 0.154568 0.379291 Ga\n0.931683 0.068317 0.750000 Ga\n0.064508 0.437830 0.249781 Cu\n0.562170 0.935492 0.250219 Cu\n0.935492 0.562170 0.750219 Cu\n0.437830 0.064508 0.749781 Cu\n0.332355 0.966186 0.180650 Se\n0.709726 0.112399 0.550735 Se\n0.112399 0.709726 0.050735 Se\n0.290274 0.887601 0.449265 Se\n0.442339 0.329374 0.680328 Se\n0.670626 0.557661 0.819672 Se\n0.557661 0.670626 0.319672 Se\n0.329374 0.442339 0.180328 Se\n0.385831 0.235983 0.949549 Se\n0.764017 0.614169 0.550451 Se\n0.614169 0.764017 0.050451 Se\n0.235983 0.385831 0.449549 Se\n0.167967 0.035465 0.817604 Se\n0.964535 0.832033 0.682396 Se\n0.832033 0.964535 0.182396 Se\n0.035465 0.167967 0.317604 Se\n0.033814 0.667645 0.319350 Se\n0.667645 0.033814 0.819350 Se\n0.966186 0.332355 0.680650 Se\n0.557329 0.172108 0.317631 Se\n0.827892 0.442671 0.182369 Se\n0.442671 0.827892 0.682369 Se\n0.172108 0.557329 0.817631 Se\n0.887601 0.290274 0.949265 Se\n",
"nsites": 48,
"nelements": 4,
"elements": [
"K",
"Ga",
"Cu",
"Se"
],
"chemical_system": "Cu-Ga-K-Se",
"density": 4.1697161174434685,
"density_atomic": 0.03653907916387025,
"volume": 1313.6620051296277,
"volume_molar": 16.48136980407179,
"formula_full": "K8 Ga12 Cu4 Se24",
"formula_reduced": "K2Ga3CuSe6",
"formula_anonymous": "AB2C3D6",
"energy": -195.51638373,
"energy_per_atom": -4.073257994375,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -184.18838373,
"band_gap": 1.4218,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:37:59.437000Z",
"spacegroup": 15
},
{
"id": "mp-1110697",
"created_at": "2022-09-04T14:47:17.296755Z",
"structure_string": "Rb2 Na1 Y1 Br6\n1.0\n0.000000 5.708730 5.708730\n5.708730 0.000000 5.708730\n5.708730 5.708730 0.000000\nRb Na Y Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Y\n0.755362 0.244638 0.244638 Br\n0.244638 0.244638 0.755362 Br\n0.244638 0.755362 0.755362 Br\n0.244638 0.755362 0.244638 Br\n0.755362 0.244638 0.755362 Br\n0.755362 0.755362 0.244638 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Rb",
"Na",
"Y",
"Br"
],
"chemical_system": "Br-Na-Rb-Y",
"density": 3.4017390790913313,
"density_atomic": 0.026875187013491817,
"volume": 372.09043401185727,
"volume_molar": 22.407809690688957,
"formula_full": "Rb2 Na1 Y1 Br6",
"formula_reduced": "Rb2NaYBr6",
"formula_anonymous": "ABC2D6",
"energy": -40.7816978,
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"energy_uncorrected": -37.5776978,
"band_gap": 4.191800000000001,
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"updated_at": "2021-11-28T01:37:59.097000Z",
"spacegroup": 225
},
{
"id": "mp-779217",
"created_at": "2022-09-04T14:47:13.351832Z",
"structure_string": "Tb8 Zr8 O28\n1.0\n10.487448 0.000000 0.000000\n0.000000 10.487448 0.000000\n0.000000 0.000000 5.457201\nTb Zr O\n8 8 28\ndirect\n0.374721 0.374721 0.250000 Tb\n0.625279 0.374721 0.750000 Tb\n0.374721 0.625279 0.750000 Tb\n0.625279 0.625279 0.250000 Tb\n0.874721 0.874721 0.250000 Tb\n0.125279 0.874721 0.750000 Tb\n0.874721 0.125279 0.750000 Tb\n0.125279 0.125279 0.250000 Tb\n0.861314 0.361314 0.230238 Zr\n0.138686 0.361314 0.730238 Zr\n0.861314 0.638686 0.730238 Zr\n0.138686 0.638686 0.230238 Zr\n0.361314 0.861314 0.269762 Zr\n0.638686 0.861314 0.769762 Zr\n0.361314 0.138686 0.769762 Zr\n0.638686 0.138686 0.269762 Zr\n0.494370 0.211083 0.033813 O\n0.505630 0.211083 0.533813 O\n0.754580 0.254580 0.482449 O\n0.245420 0.254580 0.982449 O\n0.211083 0.494370 0.466187 O\n0.788917 0.494370 0.966187 O\n0.500000 0.500000 0.000000 O\n0.500000 0.500000 0.500000 O\n0.211083 0.505630 0.966187 O\n0.788917 0.505630 0.466187 O\n0.754580 0.745420 0.982449 O\n0.245420 0.745420 0.482449 O\n0.494370 0.788917 0.533813 O\n0.505630 0.788917 0.033813 O\n0.994370 0.711083 0.466187 O\n0.005630 0.711083 0.966187 O\n0.745420 0.754580 0.517551 O\n0.254580 0.754580 0.017551 O\n0.711083 0.994370 0.033813 O\n0.288917 0.994370 0.533813 O\n0.000000 0.000000 0.000000 O\n0.000000 0.000000 0.500000 O\n0.711083 0.005630 0.533813 O\n0.288917 0.005630 0.033813 O\n0.745420 0.245420 0.017551 O\n0.254580 0.245420 0.517551 O\n0.994370 0.288917 0.966187 O\n0.005630 0.288917 0.466187 O\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Tb",
"Zr",
"O"
],
"chemical_system": "O-Tb-Zr",
"density": 6.775788729722379,
"density_atomic": 0.07330660140661414,
"volume": 600.2187955207819,
"volume_molar": 8.215004712326833,
"formula_full": "Tb8 Zr8 O28",
"formula_reduced": "Tb2Zr2O7",
"formula_anonymous": "A2B2C7",
"energy": -412.99107908,
"energy_per_atom": -9.386160888181818,
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"band_gap": 2.5376,
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"total_magnetization": 0.0002362,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:02.888000Z",
"spacegroup": 138
},
{
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"formula_full": "K16 C32 S32 N16 O64 F96",
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"updated_at": "2021-11-28T01:38:00.765000Z",
"spacegroup": 60
},
{
"id": "mp-1034401",
"created_at": "2022-09-04T14:47:13.817869Z",
"structure_string": "Sr1 Mg14 Bi1 O16\n1.0\n8.801160 0.000000 0.000000\n0.000000 8.991336 0.000000\n-0.000000 0.000000 4.534010\nSr Mg Bi O\n1 14 1 16\ndirect\n0.000000 0.000000 0.000000 Sr\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.244950 0.500000 Mg\n0.000000 0.755050 0.500000 Mg\n0.500000 0.248972 0.500000 Mg\n0.500000 0.751028 0.500000 Mg\n0.262033 0.000000 0.500000 Mg\n0.264236 0.500000 0.500000 Mg\n0.737967 0.000000 0.500000 Mg\n0.735764 0.500000 0.500000 Mg\n0.264185 0.246956 -0.000000 Mg\n0.264185 0.753044 0.000000 Mg\n0.735815 0.246956 -0.000000 Mg\n0.735815 0.753044 0.000000 Mg\n0.000000 0.500000 0.000000 Bi\n0.273114 0.000000 0.000000 O\n0.270895 0.500000 0.000000 O\n0.726886 0.000000 -0.000000 O\n0.729105 0.500000 -0.000000 O\n0.249611 0.250627 0.500000 O\n0.249611 0.749373 0.500000 O\n0.750389 0.250627 0.500000 O\n0.750389 0.749373 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.250762 -0.000000 O\n0.000000 0.749238 0.000000 O\n0.500000 0.251719 -0.000000 O\n0.500000 0.748281 0.000000 O\n",
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"elements": [
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],
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"density": 4.132246652016133,
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"volume": 358.79519406527936,
"volume_molar": 6.752234883351966,
"formula_full": "Sr1 Mg14 Bi1 O16",
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"updated_at": "2021-11-28T01:37:57.157000Z",
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}
]
}