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{
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"results": [
{
"id": "mp-14890",
"created_at": "2022-09-04T14:40:26.707083Z",
"structure_string": "Rb36 Fe8 S28\n1.0\n13.270987 0.000000 0.000000\n0.000000 13.270987 0.000000\n0.000000 0.000000 13.270987\nRb Fe S\n36 8 28\ndirect\n0.956550 0.290424 0.324184 Rb\n0.558114 0.441886 0.941886 Rb\n0.441886 0.941886 0.558114 Rb\n0.058114 0.058114 0.058114 Rb\n0.764437 0.735563 0.264437 Rb\n0.735563 0.264437 0.764437 Rb\n0.264437 0.764437 0.735563 Rb\n0.235563 0.235563 0.235563 Rb\n0.586094 0.913906 0.086094 Rb\n0.913906 0.086094 0.586094 Rb\n0.086094 0.586094 0.913906 Rb\n0.413906 0.413906 0.413906 Rb\n0.324184 0.956550 0.290424 Rb\n0.824184 0.543450 0.709576 Rb\n0.675816 0.456550 0.209576 Rb\n0.543450 0.709576 0.824184 Rb\n0.209576 0.675816 0.456550 Rb\n0.709576 0.824184 0.543450 Rb\n0.941886 0.558114 0.441886 Rb\n0.290424 0.324184 0.956550 Rb\n0.456550 0.209576 0.675816 Rb\n0.043450 0.790424 0.175816 Rb\n0.790424 0.175816 0.043450 Rb\n0.175816 0.043450 0.790424 Rb\n0.666303 0.999102 0.797800 Rb\n0.166303 0.500898 0.202200 Rb\n0.333697 0.499102 0.702200 Rb\n0.500898 0.202200 0.166303 Rb\n0.702200 0.333697 0.499102 Rb\n0.202200 0.166303 0.500898 Rb\n0.999102 0.797800 0.666303 Rb\n0.797800 0.666303 0.999102 Rb\n0.499102 0.702200 0.333697 Rb\n0.000898 0.297800 0.833697 Rb\n0.297800 0.833697 0.000898 Rb\n0.833697 0.000898 0.297800 Rb\n0.099392 0.400608 0.599392 Fe\n0.400608 0.599392 0.099392 Fe\n0.599392 0.099392 0.400608 Fe\n0.900608 0.900608 0.900608 Fe\n0.427576 0.072424 0.927576 Fe\n0.072424 0.927576 0.427576 Fe\n0.927576 0.427576 0.072424 Fe\n0.572424 0.572424 0.572424 Fe\n0.202020 0.297980 0.702020 S\n0.297980 0.702020 0.202020 S\n0.702020 0.202020 0.297980 S\n0.797980 0.797980 0.797980 S\n0.421458 0.947964 0.813242 S\n0.921458 0.552036 0.186758 S\n0.578542 0.447964 0.686758 S\n0.552036 0.186758 0.921458 S\n0.686758 0.578542 0.447964 S\n0.186758 0.921458 0.552036 S\n0.947964 0.813242 0.421458 S\n0.813242 0.421458 0.947964 S\n0.447964 0.686758 0.578542 S\n0.052036 0.313242 0.078542 S\n0.313242 0.078542 0.052036 S\n0.078542 0.052036 0.313242 S\n0.588772 0.937015 0.336933 S\n0.088772 0.562985 0.663067 S\n0.911228 0.062985 0.836933 S\n0.562985 0.663067 0.088772 S\n0.163067 0.411228 0.437015 S\n0.663067 0.088772 0.562985 S\n0.937015 0.336933 0.588772 S\n0.336933 0.588772 0.937015 S\n0.437015 0.163067 0.411228 S\n0.062985 0.836933 0.911228 S\n0.836933 0.911228 0.062985 S\n0.411228 0.437015 0.163067 S\n",
"nsites": 72,
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"elements": [
"Rb",
"Fe",
"S"
],
"chemical_system": "Fe-Rb-S",
"density": 3.141241136815749,
"density_atomic": 0.03080511434548777,
"volume": 2337.274232859529,
"volume_molar": 19.54915892361264,
"formula_full": "Rb36 Fe8 S28",
"formula_reduced": "Rb9Fe2S7",
"formula_anonymous": "A2B7C9",
"energy": -290.19286113,
"energy_per_atom": -4.030456404583333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -276.10886113,
"band_gap": 0.3510999999999999,
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"is_magnetic": true,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:34:59.051000Z",
"spacegroup": 198
},
{
"id": "mp-1095667",
"created_at": "2022-09-04T14:40:26.713037Z",
"structure_string": "Tm4 Al4 Pd4\n1.0\n4.402929 0.000000 0.000000\n0.000000 6.832596 0.000000\n0.000000 0.000000 7.744161\nTm Al Pd\n4 4 4\ndirect\n0.250000 0.032102 0.321479 Tm\n0.250000 0.532102 0.178521 Tm\n0.750000 0.967898 0.678521 Tm\n0.750000 0.467898 0.821479 Tm\n0.250000 0.142849 0.940021 Al\n0.250000 0.642849 0.559979 Al\n0.750000 0.857151 0.059979 Al\n0.750000 0.357151 0.440021 Al\n0.250000 0.270287 0.621772 Pd\n0.250000 0.770287 0.878228 Pd\n0.750000 0.729713 0.378228 Pd\n0.750000 0.229713 0.121772 Pd\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Tm",
"Al",
"Pd"
],
"chemical_system": "Al-Pd-Tm",
"density": 8.619792128138533,
"density_atomic": 0.05150856467609506,
"volume": 232.97096464365578,
"volume_molar": 11.69153285064232,
"formula_full": "Tm4 Al4 Pd4",
"formula_reduced": "TmAlPd",
"formula_anonymous": "ABC",
"energy": -64.36680357,
"energy_per_atom": -5.3639002975,
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"energy_uncorrected": -64.36680357,
"band_gap": 0.0,
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"total_magnetization": 0.011014,
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"updated_at": "2021-11-28T01:34:49.346000Z",
"spacegroup": 62
},
{
"id": "mp-15898",
"created_at": "2022-09-04T14:40:26.714863Z",
"structure_string": "Dy4 Co6 Si10\n1.0\n5.699662 5.373519 0.000000\n-5.699662 5.373519 0.000000\n0.000000 2.623288 4.812223\nDy Co Si\n4 6 10\ndirect\n0.869247 0.597847 0.763746 Dy\n0.402153 0.130753 0.736254 Dy\n0.130753 0.402153 0.236254 Dy\n0.597847 0.869247 0.263746 Dy\n0.538511 0.262209 0.126012 Co\n0.996499 0.003501 0.250000 Co\n0.262209 0.538511 0.626012 Co\n0.461489 0.737791 0.873988 Co\n0.737791 0.461489 0.373988 Co\n0.003501 0.996499 0.750000 Co\n0.770313 0.229687 0.750000 Si\n0.229687 0.770313 0.250000 Si\n0.511100 0.488900 0.750000 Si\n0.488900 0.511100 0.250000 Si\n0.214775 0.785225 0.750000 Si\n0.785225 0.214775 0.250000 Si\n0.063034 0.262264 0.835356 Si\n0.262264 0.063034 0.335356 Si\n0.936966 0.737736 0.164644 Si\n0.737736 0.936966 0.664644 Si\n",
"nsites": 20,
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"elements": [
"Dy",
"Co",
"Si"
],
"chemical_system": "Co-Dy-Si",
"density": 7.235758767502578,
"density_atomic": 0.06784945517886892,
"volume": 294.77023724471724,
"volume_molar": 8.875739302731409,
"formula_full": "Dy4 Co6 Si10",
"formula_reduced": "Dy2Co3Si5",
"formula_anonymous": "A2B3C5",
"energy": -130.127152,
"energy_per_atom": -6.506357599999999,
"energy_above_hull": null,
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"energy_uncorrected": -130.837152,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.5389181,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:55.084000Z",
"spacegroup": 15
},
{
"id": "mp-1077900",
"created_at": "2022-09-04T14:40:26.721576Z",
"structure_string": "Ce2 Ni2 Sn2\n1.0\n2.228576 -3.860007 0.000000\n2.228576 3.860007 0.000000\n0.000000 0.000000 7.762625\nCe Ni Sn\n2 2 2\ndirect\n0.000000 0.000000 0.500000 Ce\n0.000000 0.000000 0.000000 Ce\n0.333333 0.666667 0.250000 Ni\n0.666667 0.333333 0.750000 Ni\n0.333333 0.666667 0.750000 Sn\n0.666667 0.333333 0.250000 Sn\n",
"nsites": 6,
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"elements": [
"Ce",
"Ni",
"Sn"
],
"chemical_system": "Ce-Ni-Sn",
"density": 7.895783191834698,
"density_atomic": 0.04492593316323607,
"volume": 133.55315243423678,
"volume_molar": 13.404598048345177,
"formula_full": "Ce2 Ni2 Sn2",
"formula_reduced": "CeNiSn",
"formula_anonymous": "ABC",
"energy": -34.70184909,
"energy_per_atom": -5.783641515,
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"energy_uncorrected": -34.70184909,
"band_gap": 0.081199999999999,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:35:03.888000Z",
"spacegroup": 194
},
{
"id": "mp-1223013",
"created_at": "2022-09-04T14:40:26.754571Z",
"structure_string": "La1 Mn1 Fe3 Bi3 O12\n1.0\n2.773801 4.946807 0.000000\n-2.773801 4.946807 0.000000\n0.000000 3.483853 9.154674\nLa Mn Fe Bi O\n1 1 3 3 12\ndirect\n0.373038 0.373038 0.378855 La\n0.749289 0.749289 0.249493 Mn\n0.497760 0.497760 0.998723 Fe\n0.002832 0.002832 0.500538 Fe\n0.249977 0.249977 0.749701 Fe\n0.644121 0.644121 0.611070 Bi\n0.137756 0.137756 0.111021 Bi\n0.858648 0.858648 0.883945 Bi\n0.078705 0.078705 0.670953 O\n0.566710 0.566710 0.168893 O\n0.422525 0.422525 0.829693 O\n0.933055 0.933055 0.330200 O\n0.090103 0.598885 0.600108 O\n0.591546 0.089752 0.099757 O\n0.902702 0.405373 0.905389 O\n0.412495 0.894730 0.403204 O\n0.598885 0.090103 0.600108 O\n0.089752 0.591546 0.099757 O\n0.405373 0.902702 0.905389 O\n0.894730 0.412495 0.403204 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"La",
"Mn",
"Fe",
"Bi",
"O"
],
"chemical_system": "Bi-Fe-La-Mn-O",
"density": 7.80140749419366,
"density_atomic": 0.07960802495157615,
"volume": 251.23095331363353,
"volume_molar": 7.564740820618447,
"formula_full": "La1 Mn1 Fe3 Bi3 O12",
"formula_reduced": "LaMnFe3(BiO4)3",
"formula_anonymous": "ABC3D3E12",
"energy": -149.38942889,
"energy_per_atom": -7.4694714445,
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"updated_at": "2021-11-28T01:34:48.777000Z",
"spacegroup": 8
},
{
"id": "mp-1008734",
"created_at": "2022-09-04T14:40:26.757212Z",
"structure_string": "Th1 H2\n1.0\n0.000000 2.744334 2.744334\n2.744334 0.000000 2.744334\n2.744334 2.744334 0.000000\nTh H\n1 2\ndirect\n0.000000 0.000000 0.000000 Th\n0.750000 0.750000 0.750000 H\n0.250000 0.250000 0.250000 H\n",
"nsites": 3,
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"elements": [
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"H"
],
"chemical_system": "H-Th",
"density": 9.402084705832241,
"density_atomic": 0.07257388304020668,
"volume": 41.3371845948765,
"volume_molar": 8.297944808414996,
"formula_full": "Th1 H2",
"formula_reduced": "ThH2",
"formula_anonymous": "AB2",
"energy": -15.95826754,
"energy_per_atom": -5.3194225133333335,
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"energy_uncorrected": -15.60026754,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:03.639000Z",
"spacegroup": 225
},
{
"id": "mp-1196628",
"created_at": "2022-09-04T14:40:26.726045Z",
"structure_string": "Ca6 Si2 C2 S2 O48\n1.0\n9.917630 0.000000 0.000000\n0.000000 10.044979 0.000000\n0.000000 5.021462 8.702810\nCa Si C S O\n6 2 2 2 48\ndirect\n0.758108 0.792760 0.995314 Ca\n0.757441 0.211862 0.792584 Ca\n0.757300 0.995968 0.211688 Ca\n0.258108 0.207240 0.004686 Ca\n0.257441 0.788138 0.207416 Ca\n0.257300 0.004032 0.788312 Ca\n0.485952 0.999719 0.999892 Si\n0.985952 0.000281 0.000108 Si\n0.019614 0.667208 0.666458 C\n0.519614 0.332792 0.333542 C\n0.473976 0.667566 0.665887 S\n0.973976 0.332434 0.334113 S\n0.651952 0.999830 0.999857 O\n0.151952 0.000170 0.000143 O\n0.420554 0.866630 0.968780 O\n0.420943 0.164263 0.867038 O\n0.420926 0.968593 0.164286 O\n0.920554 0.133370 0.031220 O\n0.920943 0.835737 0.132962 O\n0.920926 0.031407 0.835714 O\n0.528863 0.614423 0.825747 O\n0.527886 0.560654 0.613082 O\n0.527423 0.826924 0.559438 O\n0.028863 0.385577 0.174253 O\n0.027886 0.439346 0.386918 O\n0.027423 0.173076 0.440562 O\n0.018717 0.548402 0.802006 O\n0.018760 0.650294 0.547922 O\n0.019411 0.802588 0.649734 O\n0.518717 0.451598 0.197994 O\n0.518760 0.349706 0.452078 O\n0.519411 0.197412 0.350266 O\n0.328027 0.665493 0.668288 O\n0.828027 0.334507 0.331712 O\n0.707258 0.660457 0.673043 O\n0.207258 0.339543 0.326957 O\n0.974267 0.683817 0.002694 O\n0.973603 0.310971 0.685505 O\n0.973634 0.003115 0.312082 O\n0.474267 0.316183 0.997306 O\n0.473603 0.689029 0.314495 O\n0.473634 0.996885 0.687918 O\n0.249843 0.602371 0.998073 O\n0.249082 0.399159 0.603644 O\n0.249830 0.997576 0.399760 O\n0.749843 0.397629 0.001927 O\n0.749082 0.600841 0.396356 O\n0.749830 0.002424 0.600240 O\n0.765704 0.870887 0.725146 O\n0.766655 0.404360 0.870152 O\n0.764702 0.725868 0.402576 O\n0.265704 0.129113 0.274854 O\n0.266655 0.595640 0.129848 O\n0.264702 0.274132 0.597424 O\n0.700344 0.113151 0.614928 O\n0.699022 0.272365 0.111527 O\n0.700202 0.614813 0.271224 O\n0.200344 0.886849 0.385072 O\n0.199022 0.727635 0.888473 O\n0.200202 0.385187 0.728776 O\n",
"nsites": 60,
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"elements": [
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"density": 2.2078632030284626,
"density_atomic": 0.06920457616938332,
"volume": 866.9946890960731,
"volume_molar": 8.701940093181648,
"formula_full": "Ca6 Si2 C2 S2 O48",
"formula_reduced": "Ca3SiCSO24",
"formula_anonymous": "ABCD3E24",
"energy": -325.11986963,
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"updated_at": "2021-11-28T01:34:54.737000Z",
"spacegroup": 4
},
{
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{
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{
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{
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{
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"structure_string": "Li4 Fe6 F16\n1.0\n5.542476 0.000000 0.000000\n0.139233 6.226589 0.000000\n0.771768 2.574122 9.374314\nLi Fe F\n4 6 16\ndirect\n0.296806 0.213350 0.835530 Li\n0.797256 0.925831 0.834572 Li\n0.202744 0.074169 0.165428 Li\n0.703194 0.786650 0.164470 Li\n0.242313 0.863882 0.535998 Fe\n0.743966 0.606584 0.532155 Fe\n0.256034 0.393416 0.467845 Fe\n0.757687 0.136118 0.464002 Fe\n0.248557 0.643821 0.999213 Fe\n0.751443 0.356179 0.000787 Fe\n0.092147 0.430534 0.884927 F\n0.606012 0.661806 0.889532 F\n0.133530 0.931535 0.860591 F\n0.625130 0.178021 0.862445 F\n0.429040 0.112764 0.591218 F\n0.925711 0.312126 0.594266 F\n0.395649 0.549941 0.620377 F\n0.892281 0.850306 0.617397 F\n0.107719 0.149694 0.382603 F\n0.604351 0.450059 0.379623 F\n0.074289 0.687874 0.405734 F\n0.570960 0.887236 0.408782 F\n0.374870 0.821979 0.137555 F\n0.866470 0.068465 0.139409 F\n0.393988 0.338194 0.110468 F\n0.907853 0.569466 0.115073 F\n",
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}
]
}