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{
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"results": [
{
"id": "mp-23275",
"created_at": "2022-09-04T14:48:31.237958Z",
"structure_string": "Ti2 Cl6\n1.0\n6.545849 -3.056909 0.000000\n6.545849 3.056909 0.000000\n5.118274 0.000000 5.098638\nTi Cl\n2 6\ndirect\n0.666572 0.666572 0.666572 Ti\n0.333428 0.333428 0.333428 Ti\n0.925814 0.572652 0.278420 Cl\n0.278420 0.925814 0.572652 Cl\n0.427348 0.721580 0.074186 Cl\n0.721580 0.074186 0.427348 Cl\n0.074186 0.427348 0.721580 Cl\n0.572652 0.278420 0.925814 Cl\n",
"nsites": 8,
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"elements": [
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"Cl"
],
"chemical_system": "Cl-Ti",
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"formula_full": "Ti2 Cl6",
"formula_reduced": "TiCl3",
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},
{
"id": "mp-30194",
"created_at": "2022-09-04T14:39:05.955745Z",
"structure_string": "Rb12 Co4 O8\n1.0\n6.288746 0.000000 0.000000\n0.000000 7.825803 0.000000\n0.000000 0.000000 12.438482\nRb Co O\n12 4 8\ndirect\n0.776613 0.750000 0.899483 Rb\n0.276613 0.250000 0.600517 Rb\n0.223387 0.250000 0.100517 Rb\n0.723387 0.750000 0.399483 Rb\n0.318301 0.500871 0.862364 Rb\n0.818301 0.499129 0.637636 Rb\n0.681699 0.000871 0.137636 Rb\n0.181699 0.999129 0.362364 Rb\n0.681699 0.499129 0.137636 Rb\n0.181699 0.500871 0.362364 Rb\n0.318301 0.999129 0.862364 Rb\n0.818301 0.000871 0.637636 Rb\n0.306248 0.750000 0.618910 Co\n0.193752 0.750000 0.118910 Co\n0.806248 0.250000 0.881090 Co\n0.693752 0.250000 0.381090 Co\n0.587450 0.250000 0.970725 O\n0.087450 0.750000 0.529275 O\n0.412550 0.750000 0.029275 O\n0.912550 0.250000 0.470725 O\n0.015930 0.250000 0.785725 O\n0.484070 0.250000 0.285725 O\n0.515930 0.750000 0.714275 O\n0.984070 0.750000 0.214275 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Rb",
"Co",
"O"
],
"chemical_system": "Co-O-Rb",
"density": 3.7687539407748183,
"density_atomic": 0.03920585184644468,
"volume": 612.1535145824514,
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"formula_full": "Rb12 Co4 O8",
"formula_reduced": "Rb3CoO2",
"formula_anonymous": "AB2C3",
"energy": -108.47837764,
"energy_per_atom": -4.519932401666667,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:34:44.774000Z",
"spacegroup": 62
},
{
"id": "mp-1173723",
"created_at": "2022-09-04T14:40:59.825377Z",
"structure_string": "Na3 La5 Cl18\n1.0\n3.802470 -6.586072 0.000000\n3.802470 6.586072 0.000000\n0.000000 0.000000 13.240438\nNa La Cl\n3 5 18\ndirect\n0.000000 0.000000 0.500000 Na\n0.666667 0.333333 0.370115 Na\n0.666667 0.333333 0.629885 Na\n0.000000 0.000000 0.834750 La\n0.000000 0.000000 0.165250 La\n0.333333 0.666667 0.332773 La\n0.333333 0.666667 0.000000 La\n0.333333 0.666667 0.667227 La\n0.971908 0.246544 0.000000 Cl\n0.975539 0.255408 0.325954 Cl\n0.975539 0.255408 0.674046 Cl\n0.753456 0.725365 0.000000 Cl\n0.744592 0.720131 0.325954 Cl\n0.744592 0.720131 0.674046 Cl\n0.058828 0.639379 0.835772 Cl\n0.058828 0.639379 0.164228 Cl\n0.048193 0.621842 0.500000 Cl\n0.274635 0.028092 0.000000 Cl\n0.279869 0.024461 0.325954 Cl\n0.279869 0.024461 0.674046 Cl\n0.580551 0.941172 0.835772 Cl\n0.580551 0.941172 0.164228 Cl\n0.573649 0.951807 0.500000 Cl\n0.360621 0.419449 0.835772 Cl\n0.360621 0.419449 0.164228 Cl\n0.378158 0.426351 0.500000 Cl\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Na",
"La",
"Cl"
],
"chemical_system": "Cl-La-Na",
"density": 3.5096536841323718,
"density_atomic": 0.03920565643360004,
"volume": 663.1696128856925,
"volume_molar": 15.360387525201343,
"formula_full": "Na3 La5 Cl18",
"formula_reduced": "Na3La5Cl18",
"formula_anonymous": "A3B5C18",
"energy": -131.68573402,
"energy_per_atom": -5.064835923846155,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -120.63373402,
"band_gap": 3.6774,
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"is_magnetic": false,
"total_magnetization": 0.0001178,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:09.276000Z",
"spacegroup": 174
},
{
"id": "mp-568580",
"created_at": "2022-09-04T14:47:57.965500Z",
"structure_string": "Na40 Ga24 Sn12\n1.0\n14.641476 0.000000 0.000000\n0.000000 14.641476 0.000000\n0.000000 0.000000 9.042638\nNa Ga Sn\n40 24 12\ndirect\n0.506693 0.776274 0.307359 Na\n0.589861 0.589861 0.500000 Na\n0.633479 0.815049 0.000000 Na\n0.184951 0.366521 0.000000 Na\n0.506693 0.776274 0.692641 Na\n0.493307 0.223726 0.692641 Na\n0.815049 0.633479 0.000000 Na\n0.264153 0.735847 0.184170 Na\n0.223726 0.493307 0.692641 Na\n0.866521 0.315049 0.500000 Na\n0.089861 0.910139 0.000000 Na\n0.735847 0.264153 0.815830 Na\n0.764153 0.764153 0.684170 Na\n0.276274 0.993307 0.807359 Na\n0.993307 0.276274 0.192641 Na\n0.133479 0.684951 0.500000 Na\n0.264153 0.735847 0.815830 Na\n0.776274 0.506693 0.692641 Na\n0.223726 0.493307 0.307359 Na\n0.006693 0.723726 0.807359 Na\n0.410139 0.410139 0.500000 Na\n0.235847 0.235847 0.315830 Na\n0.366521 0.184951 0.000000 Na\n0.500000 0.000000 0.250000 Na\n0.993307 0.276274 0.807359 Na\n0.776274 0.506693 0.307359 Na\n0.276274 0.993307 0.192641 Na\n0.723726 0.006693 0.192641 Na\n0.735847 0.264153 0.184170 Na\n0.493307 0.223726 0.307359 Na\n0.723726 0.006693 0.807359 Na\n0.684951 0.133479 0.500000 Na\n0.315049 0.866521 0.500000 Na\n0.764153 0.764153 0.315830 Na\n0.910139 0.089861 0.000000 Na\n0.500000 0.000000 0.750000 Na\n0.235847 0.235847 0.684170 Na\n0.006693 0.723726 0.192641 Na\n0.000000 0.500000 0.750000 Na\n0.000000 0.500000 0.250000 Na\n0.065390 0.065390 0.259586 Ga\n0.610484 0.610484 0.150935 Ga\n0.110484 0.889516 0.650935 Ga\n0.434610 0.565390 0.759586 Ga\n0.389516 0.389516 0.849065 Ga\n0.110484 0.889516 0.349065 Ga\n0.824731 0.958218 0.500000 Ga\n0.041782 0.175269 0.500000 Ga\n0.541782 0.324731 0.000000 Ga\n0.434610 0.565390 0.240414 Ga\n0.389516 0.389516 0.150935 Ga\n0.889516 0.110484 0.650935 Ga\n0.324731 0.541782 0.000000 Ga\n0.175269 0.041782 0.500000 Ga\n0.675269 0.458218 0.000000 Ga\n0.934610 0.934610 0.740414 Ga\n0.934610 0.934610 0.259586 Ga\n0.565390 0.434610 0.759586 Ga\n0.889516 0.110484 0.349065 Ga\n0.458218 0.675269 0.000000 Ga\n0.958218 0.824731 0.500000 Ga\n0.565390 0.434610 0.240414 Ga\n0.065390 0.065390 0.740414 Ga\n0.610484 0.610484 0.849065 Ga\n0.085074 0.359220 0.500000 Sn\n0.414926 0.859220 0.000000 Sn\n0.142095 0.142095 0.000000 Sn\n0.359220 0.085074 0.500000 Sn\n0.585074 0.140780 0.000000 Sn\n0.857905 0.857905 0.000000 Sn\n0.859220 0.414926 0.000000 Sn\n0.914926 0.640780 0.500000 Sn\n0.642095 0.357905 0.500000 Sn\n0.357905 0.642095 0.500000 Sn\n0.140780 0.585074 0.000000 Sn\n0.640780 0.914926 0.500000 Sn\n",
"nsites": 76,
"nelements": 3,
"elements": [
"Na",
"Ga",
"Sn"
],
"chemical_system": "Ga-Na-Sn",
"density": 3.441407439973146,
"density_atomic": 0.0392056561931024,
"volume": 1938.495803403259,
"volume_molar": 15.360387619425937,
"formula_full": "Na40 Ga24 Sn12",
"formula_reduced": "Na10(Ga2Sn)3",
"formula_anonymous": "A3B6C10",
"energy": -188.6882811,
"energy_per_atom": -2.482740540789474,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:38:13.426000Z",
"spacegroup": 136
},
{
"id": "mp-542005",
"created_at": "2022-09-04T14:47:55.219848Z",
"structure_string": "Ce20 Ge8 Rh4\n1.0\n7.850266 0.000000 0.000000\n0.000000 8.812769 0.000000\n0.000000 0.000000 11.798161\nCe Ge Rh\n20 8 4\ndirect\n0.701214 0.461321 0.068782 Ce\n0.201214 0.538679 0.431218 Ce\n0.298786 0.961321 0.931218 Ce\n0.798786 0.038679 0.568782 Ce\n0.298786 0.538679 0.931218 Ce\n0.798786 0.461321 0.568782 Ce\n0.701214 0.038679 0.068782 Ce\n0.201214 0.961321 0.431218 Ce\n0.970472 0.750000 0.002021 Ce\n0.470472 0.250000 0.497979 Ce\n0.029528 0.250000 0.997979 Ce\n0.529528 0.750000 0.502021 Ce\n0.358850 0.750000 0.208455 Ce\n0.858850 0.250000 0.291545 Ce\n0.641150 0.250000 0.791545 Ce\n0.141150 0.750000 0.708455 Ce\n0.841202 0.750000 0.284542 Ce\n0.341202 0.250000 0.215458 Ce\n0.158798 0.250000 0.715458 Ce\n0.658798 0.750000 0.784542 Ce\n0.573475 0.495786 0.326866 Ge\n0.073475 0.504214 0.173134 Ge\n0.426525 0.995786 0.673134 Ge\n0.926525 0.004214 0.826866 Ge\n0.426525 0.504214 0.673134 Ge\n0.926525 0.495786 0.826866 Ge\n0.573475 0.004214 0.326866 Ge\n0.073475 0.995786 0.173134 Ge\n0.572717 0.750000 0.019645 Rh\n0.072717 0.250000 0.480355 Rh\n0.427283 0.250000 0.980355 Rh\n0.927283 0.750000 0.519645 Rh\n",
"nsites": 32,
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"elements": [
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"Ge",
"Rh"
],
"chemical_system": "Ce-Ge-Rh",
"density": 7.720703868956057,
"density_atomic": 0.0392047691288924,
"volume": 816.2272272231604,
"volume_molar": 15.360735170257426,
"formula_full": "Ce20 Ge8 Rh4",
"formula_reduced": "Ce5Ge2Rh",
"formula_anonymous": "AB2C5",
"energy": -205.0690971,
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"updated_at": "2021-11-28T01:38:19.838000Z",
"spacegroup": 62
},
{
"id": "mp-616240",
"created_at": "2022-09-04T14:43:14.716712Z",
"structure_string": "K4 Pt2 C8 S8 N8\n1.0\n15.271736 0.000000 0.000000\n0.000000 4.471180 0.000000\n0.000000 2.510861 11.206631\nK Pt C S N\n4 2 8 8 8\ndirect\n0.811543 0.655041 0.961315 K\n0.188457 0.344959 0.038685 K\n0.688457 0.655041 0.461315 K\n0.311543 0.344959 0.538685 K\n0.000000 0.000000 0.000000 Pt\n0.500000 0.000000 0.500000 Pt\n0.655636 0.221120 0.211714 C\n0.155636 0.778880 0.288286 C\n0.844364 0.221120 0.711714 C\n0.922415 0.010350 0.224612 C\n0.344364 0.778880 0.788286 C\n0.577585 0.010350 0.724612 C\n0.077585 0.989650 0.775388 C\n0.422415 0.989650 0.275388 C\n0.660449 0.160283 0.076737 S\n0.160449 0.839717 0.423263 S\n0.839551 0.160283 0.576737 S\n0.906816 0.823816 0.356097 S\n0.406816 0.176184 0.143903 S\n0.593184 0.823816 0.856097 S\n0.093184 0.176184 0.643903 S\n0.339551 0.839717 0.923263 S\n0.652938 0.262958 0.310552 N\n0.065236 0.857270 0.878291 N\n0.434764 0.857270 0.378291 N\n0.934764 0.142730 0.121709 N\n0.565236 0.142730 0.621709 N\n0.152938 0.737042 0.189448 N\n0.847062 0.262958 0.810552 N\n0.347062 0.737042 0.689448 N\n",
"nsites": 30,
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"elements": [
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"Pt",
"C",
"S",
"N"
],
"chemical_system": "C-K-N-Pt-S",
"density": 2.1943671124677318,
"density_atomic": 0.039204473035637476,
"volume": 765.2188048218256,
"volume_molar": 15.360851182786668,
"formula_full": "K4 Pt2 C8 S8 N8",
"formula_reduced": "K2PtC4(SN)4",
"formula_anonymous": "AB2C4D4E4",
"energy": -193.95401366,
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"updated_at": "2021-11-28T01:36:07.426000Z",
"spacegroup": 14
},
{
"id": "mp-1203379",
"created_at": "2022-09-04T14:41:21.373902Z",
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{
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"structure_string": "K2 Mg2 P2\n1.0\n4.477184 0.000000 0.000000\n0.000000 4.477184 0.000000\n0.000000 0.000000 7.635124\nK Mg P\n2 2 2\ndirect\n0.000000 0.500000 0.357674 K\n0.500000 0.000000 0.642326 K\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.500000 0.814317 P\n0.500000 0.000000 0.185683 P\n",
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{
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"structure_string": "Ca2 Zn4 Br12 O12\n1.0\n6.196932 5.279168 -1.902869\n6.196932 -5.279168 -1.902869\n-0.778050 0.000000 -11.456850\nCa Zn Br O\n2 4 12 12\ndirect\n0.651980 0.651980 0.706395 Ca\n0.348020 0.348020 0.293605 Ca\n0.239937 0.239937 0.668787 Zn\n0.760063 0.760063 0.331213 Zn\n0.032475 0.032475 0.241470 Zn\n0.967525 0.967525 0.758530 Zn\n0.125283 0.125283 0.864898 Br\n0.874717 0.874717 0.135102 Br\n0.663099 0.059640 0.828895 Br\n0.336900 0.940360 0.171105 Br\n0.940360 0.336900 0.171105 Br\n0.059640 0.663099 0.828895 Br\n0.101499 0.101499 0.560835 Br\n0.898501 0.898501 0.439165 Br\n0.542469 0.175665 0.577248 Br\n0.457531 0.824335 0.422752 Br\n0.824335 0.457531 0.422752 Br\n0.175665 0.542469 0.577248 Br\n0.169796 0.169796 0.297192 O\n0.830204 0.830204 0.702808 O\n0.505619 0.717742 0.908995 O\n0.494381 0.282258 0.091005 O\n0.282258 0.494381 0.091005 O\n0.717742 0.505619 0.908995 O\n0.478293 0.781484 0.577985 O\n0.521707 0.218516 0.422015 O\n0.218516 0.521707 0.422015 O\n0.781484 0.478293 0.577985 O\n0.387968 0.387968 0.028267 O\n0.612032 0.612032 0.971733 O\n",
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{
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]
}