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{
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"results": [
{
"id": "mp-1198632",
"created_at": "2022-09-04T14:46:59.780088Z",
"structure_string": "Gd4 Zn34\n1.0\n0.000000 0.000000 -8.697675\n-4.541241 -7.864972 0.000000\n-4.541241 7.864972 0.000000\nGd Zn\n4 34\ndirect\n0.250000 0.000158 0.999842 Gd\n0.750000 0.999842 0.000158 Gd\n0.750000 0.666791 0.333209 Gd\n0.250000 0.333209 0.666791 Gd\n0.098143 0.666663 0.333337 Zn\n0.901857 0.333337 0.666663 Zn\n0.598143 0.333337 0.666663 Zn\n0.401857 0.666663 0.333337 Zn\n0.000000 0.500000 0.000000 Zn\n0.000000 0.500000 0.500000 Zn\n0.000000 0.000000 0.500000 Zn\n0.500000 0.500000 0.000000 Zn\n0.500000 0.500000 0.500000 Zn\n0.500000 0.000000 0.500000 Zn\n0.250000 0.670770 0.034975 Zn\n0.250000 0.364710 0.330004 Zn\n0.250000 0.965329 0.635730 Zn\n0.250000 0.364270 0.034671 Zn\n0.250000 0.965025 0.329230 Zn\n0.250000 0.669996 0.635290 Zn\n0.750000 0.329230 0.965025 Zn\n0.750000 0.635290 0.669996 Zn\n0.750000 0.034671 0.364270 Zn\n0.750000 0.635730 0.965329 Zn\n0.750000 0.034975 0.670770 Zn\n0.750000 0.330004 0.364710 Zn\n0.982479 0.838048 0.675972 Zn\n0.982616 0.838119 0.161881 Zn\n0.982479 0.324028 0.161952 Zn\n0.017521 0.161952 0.324028 Zn\n0.017384 0.161881 0.838119 Zn\n0.017521 0.675972 0.838048 Zn\n0.482479 0.161952 0.324028 Zn\n0.482616 0.161881 0.838119 Zn\n0.482479 0.675972 0.838048 Zn\n0.517521 0.838048 0.675972 Zn\n0.517384 0.838119 0.161881 Zn\n0.517521 0.324028 0.161952 Zn\n",
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"updated_at": "2021-11-28T01:37:47.150000Z",
"spacegroup": 194
},
{
"id": "mp-756540",
"created_at": "2022-09-04T14:46:58.740260Z",
"structure_string": "Li3 Ti4 Mn1 O12\n1.0\n5.033171 0.000000 0.000000\n-0.012144 5.456739 0.000000\n-0.006970 -0.773477 7.413584\nLi Ti Mn O\n3 4 1 12\ndirect\n0.499720 0.063671 0.209055 Li\n0.997391 0.578066 0.220743 Li\n0.498325 0.056446 0.719212 Li\n0.006689 0.008156 0.013299 Ti\n0.491753 0.480569 0.490071 Ti\n0.986928 0.012290 0.491887 Ti\n0.520217 0.492643 0.009836 Ti\n0.000610 0.609575 0.700550 Mn\n0.291490 0.768769 0.591172 O\n0.121824 0.960219 0.263307 O\n0.321130 0.152396 0.955862 O\n0.174275 0.304823 0.595454 O\n0.808373 0.281743 0.080551 O\n0.375461 0.468914 0.260355 O\n0.667495 0.467515 0.764024 O\n0.177905 0.639339 0.929171 O\n0.824628 0.651877 0.471284 O\n0.694655 0.774812 0.082047 O\n0.877729 0.936694 0.762898 O\n0.663402 0.150683 0.459619 O\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Li-Mn-O-Ti",
"density": 3.745144307682676,
"density_atomic": 0.09822610331253702,
"volume": 203.6118641127782,
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"formula_full": "Li3 Ti4 Mn1 O12",
"formula_reduced": "Li3Ti4MnO12",
"formula_anonymous": "AB3C4D12",
"energy": -162.23798161000002,
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"updated_at": "2021-11-28T01:37:46.957000Z",
"spacegroup": 1
},
{
"id": "mp-1235504",
"created_at": "2022-09-04T14:46:59.050439Z",
"structure_string": "Li1 Er1 Tl1 O2\n1.0\n3.372343 -0.000752 -0.015690\n-1.716966 0.991290 9.429790\n1.686823 -2.920159 -0.015690\nLi Er Tl O\n1 1 1 2\ndirect\n0.097464 0.302556 0.097464 Li\n0.514213 0.545496 0.514213 Er\n0.985240 0.948531 0.985240 Tl\n0.214859 0.643011 0.214859 O\n0.795367 0.393739 0.795367 O\n",
"nsites": 5,
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"elements": [
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"Er",
"Tl",
"O"
],
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"density_atomic": 0.05391088264915349,
"volume": 92.74565271986899,
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"formula_full": "Li1 Er1 Tl1 O2",
"formula_reduced": "LiErTlO2",
"formula_anonymous": "ABCD2",
"energy": -30.79611446,
"energy_per_atom": -6.159222892,
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"total_magnetization": 7.1e-06,
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"updated_at": "2021-11-28T01:37:47.372000Z",
"spacegroup": 160
},
{
"id": "mp-1025361",
"created_at": "2022-09-04T14:46:58.743049Z",
"structure_string": "Gd2 Re2 Si2 C1\n1.0\n2.023084 5.488252 0.000000\n-2.023084 5.488252 0.000000\n0.000000 4.286764 5.562366\nGd Re Si C\n2 2 2 1\ndirect\n0.427979 0.427979 0.300607 Gd\n0.572021 0.572021 0.699393 Gd\n0.793121 0.793121 0.090474 Re\n0.206879 0.206879 0.909526 Re\n0.856469 0.856469 0.685828 Si\n0.143531 0.143531 0.314172 Si\n0.000000 0.000000 0.000000 C\n",
"nsites": 7,
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"elements": [
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"Re",
"Si",
"C"
],
"chemical_system": "C-Gd-Re-Si",
"density": 10.151111017247938,
"density_atomic": 0.05667095390182424,
"volume": 123.52006659578514,
"volume_molar": 10.626503253205604,
"formula_full": "Gd2 Re2 Si2 C1",
"formula_reduced": "Gd2Re2Si2C",
"formula_anonymous": "AB2C2D2",
"energy": -77.21558335,
"energy_per_atom": -11.030797621428572,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:44.507000Z",
"spacegroup": 12
},
{
"id": "mp-1184985",
"created_at": "2022-09-04T14:46:59.760654Z",
"structure_string": "Li2 In1 Pb1\n1.0\n0.000000 3.468790 3.468790\n3.468790 0.000000 3.468790\n3.468790 3.468790 0.000000\nLi In Pb\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Li\n0.750000 0.750000 0.750000 Li\n0.500000 0.500000 0.500000 In\n0.000000 0.000000 0.000000 Pb\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"In",
"Pb"
],
"chemical_system": "In-Li-Pb",
"density": 6.681824738507648,
"density_atomic": 0.04791770065239529,
"volume": 83.47645954501887,
"volume_molar": 12.56767473816373,
"formula_full": "Li2 In1 Pb1",
"formula_reduced": "Li2InPb",
"formula_anonymous": "ABC2",
"energy": -11.32750288,
"energy_per_atom": -2.83187572,
"energy_above_hull": null,
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"band_gap": 0.0,
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"total_magnetization": 0.0015753,
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"updated_at": "2021-11-28T01:37:47.214000Z",
"spacegroup": 225
},
{
"id": "mp-1216941",
"created_at": "2022-09-04T14:46:59.055498Z",
"structure_string": "U2 Mn1 Fe1 Se6\n1.0\n3.891322 0.000000 0.000000\n1.945661 5.985266 -0.010593\n0.000000 -0.013663 9.343280\nU Mn Fe Se\n2 1 1 6\ndirect\n0.737223 0.525555 0.255969 U\n0.262777 0.474445 0.744031 U\n0.500000 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 Fe\n0.144241 0.711518 0.053551 Se\n0.855759 0.288482 0.946449 Se\n0.136558 0.726884 0.449391 Se\n0.863442 0.273116 0.550609 Se\n0.416698 0.166604 0.252653 Se\n0.583302 0.833396 0.747347 Se\n",
"nsites": 10,
"nelements": 4,
"elements": [
"U",
"Mn",
"Fe",
"Se"
],
"chemical_system": "Fe-Mn-Se-U",
"density": 8.093236076252506,
"density_atomic": 0.04595376873650363,
"volume": 217.61000838341351,
"volume_molar": 13.104781012696964,
"formula_full": "U2 Mn1 Fe1 Se6",
"formula_reduced": "U2MnFeSe6",
"formula_anonymous": "ABC2D6",
"energy": -71.85401051999999,
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"energy_above_hull": null,
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"energy_uncorrected": -69.02201052,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:42.238000Z",
"spacegroup": 12
},
{
"id": "mp-1323719",
"created_at": "2022-09-04T14:46:58.748957Z",
"structure_string": "Si4 Sb2 O12\n1.0\n4.649816 5.010370 0.000000\n-4.649816 5.010370 0.000000\n0.000000 1.891436 5.155779\nSi Sb O\n4 2 12\ndirect\n0.777819 0.618416 0.259911 Si\n0.381584 0.222181 0.240089 Si\n0.618416 0.777819 0.759911 Si\n0.222181 0.381584 0.740089 Si\n0.879238 0.120762 0.250000 Sb\n0.120762 0.879238 0.750000 Sb\n0.657831 0.633447 0.031363 O\n0.366553 0.342169 0.468637 O\n0.342169 0.366553 0.968637 O\n0.633447 0.657831 0.531363 O\n0.886091 0.397601 0.317178 O\n0.602399 0.113909 0.182822 O\n0.113909 0.602399 0.682822 O\n0.397601 0.886091 0.817178 O\n0.807675 0.947083 0.646599 O\n0.052917 0.192325 0.853401 O\n0.947083 0.807675 0.146599 O\n0.192325 0.052917 0.353401 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
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"Sb",
"O"
],
"chemical_system": "O-Sb-Si",
"density": 3.7869076451349954,
"density_atomic": 0.07492774290853592,
"volume": 240.23144567390142,
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"formula_full": "Si4 Sb2 O12",
"formula_reduced": "Si2SbO6",
"formula_anonymous": "AB2C6",
"energy": -136.79201321,
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"updated_at": "2021-11-28T01:37:47.852000Z",
"spacegroup": 15
},
{
"id": "mp-961677",
"created_at": "2022-09-04T14:47:00.039283Z",
"structure_string": "Ta1 Ga1 Pt1\n1.0\n0.000000 3.072725 3.072725\n3.072725 0.000000 3.072725\n3.072725 3.072725 0.000000\nTa Ga Pt\n1 1 1\ndirect\n0.250000 0.250000 0.250000 Ta\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Pt\n",
"nsites": 3,
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],
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"density": 12.756869902732577,
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"volume": 58.02311993548217,
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"formula_full": "Ta1 Ga1 Pt1",
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"updated_at": "2021-11-28T01:37:46.290000Z",
"spacegroup": 216
},
{
"id": "mp-669713",
"created_at": "2022-09-04T14:46:58.420313Z",
"structure_string": "Gd4 Ni14\n1.0\n4.846220 -0.000331 11.356399\n2.321557 4.253965 11.356399\n-0.000557 -0.000331 12.347212\nGd Ni\n4 14\ndirect\n0.949114 0.949114 0.949114 Gd\n0.147271 0.147271 0.147271 Gd\n0.050886 0.050886 0.050886 Gd\n0.852729 0.852729 0.852729 Gd\n0.721563 0.721563 0.721563 Ni\n0.387897 0.387897 0.387897 Ni\n0.109725 0.609742 0.609742 Ni\n0.609742 0.109725 0.609742 Ni\n0.390258 0.390258 0.890275 Ni\n0.612103 0.612103 0.612103 Ni\n0.500000 0.000000 0.500000 Ni\n0.890275 0.390258 0.390258 Ni\n0.500000 0.500000 0.500000 Ni\n0.390258 0.890275 0.390258 Ni\n0.278437 0.278437 0.278437 Ni\n0.609742 0.609742 0.109725 Ni\n0.000000 0.500000 0.500000 Ni\n0.500000 0.500000 0.000000 Ni\n",
"nsites": 18,
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"elements": [
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],
"chemical_system": "Gd-Ni",
"density": 9.46203945182014,
"density_atomic": 0.0707014426996911,
"volume": 254.59169307840224,
"volume_molar": 8.517705622471421,
"formula_full": "Gd4 Ni14",
"formula_reduced": "Gd2Ni7",
"formula_anonymous": "A2B7",
"energy": -143.88382354,
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"updated_at": "2021-11-28T01:37:49.677000Z",
"spacegroup": 166
},
{
"id": "mp-1197296",
"created_at": "2022-09-04T14:46:59.782735Z",
"structure_string": "Er12 Mn12 Sn24\n1.0\n8.979279 0.000000 0.000000\n0.000000 10.364003 0.000000\n0.000000 0.000000 11.367052\nEr Mn Sn\n12 12 24\ndirect\n0.241207 0.828208 0.452076 Er\n0.241207 0.171792 0.547924 Er\n0.758793 0.328208 0.047924 Er\n0.758793 0.671792 0.952076 Er\n0.758793 0.171792 0.547924 Er\n0.758793 0.828208 0.452076 Er\n0.241207 0.671792 0.952076 Er\n0.241207 0.328208 0.047924 Er\n0.000000 0.834816 0.178942 Er\n0.000000 0.165184 0.821058 Er\n0.000000 0.334816 0.321058 Er\n0.000000 0.665184 0.678942 Er\n0.249047 0.588797 0.250871 Mn\n0.249047 0.411203 0.749129 Mn\n0.750953 0.088797 0.249129 Mn\n0.750953 0.911203 0.750871 Mn\n0.750953 0.411203 0.749129 Mn\n0.750953 0.588797 0.250871 Mn\n0.249047 0.911203 0.750871 Mn\n0.249047 0.088797 0.249129 Mn\n0.243842 0.500000 0.500000 Mn\n0.756158 0.000000 0.000000 Mn\n0.756158 0.500000 0.500000 Mn\n0.243842 0.000000 0.000000 Mn\n0.337660 0.838344 0.180849 Sn\n0.337660 0.161656 0.819151 Sn\n0.662340 0.338344 0.319151 Sn\n0.662340 0.661656 0.680849 Sn\n0.662340 0.161656 0.819151 Sn\n0.662340 0.838344 0.180849 Sn\n0.337660 0.661656 0.680849 Sn\n0.337660 0.338344 0.319151 Sn\n0.500000 0.542489 0.123470 Sn\n0.500000 0.457511 0.876530 Sn\n0.500000 0.042489 0.376530 Sn\n0.500000 0.957511 0.623470 Sn\n0.000000 0.540552 0.122537 Sn\n0.000000 0.459448 0.877463 Sn\n0.000000 0.040552 0.377463 Sn\n0.000000 0.959448 0.622537 Sn\n0.500000 0.626822 0.405312 Sn\n0.500000 0.373178 0.594688 Sn\n0.500000 0.126822 0.094688 Sn\n0.500000 0.873178 0.905312 Sn\n0.000000 0.628288 0.397404 Sn\n0.000000 0.371712 0.602596 Sn\n0.000000 0.128288 0.102596 Sn\n0.000000 0.871712 0.897404 Sn\n",
"nsites": 48,
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"elements": [
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],
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"density": 8.657841422893991,
"density_atomic": 0.04537581041577284,
"volume": 1057.8323463577187,
"volume_molar": 13.27169852134845,
"formula_full": "Er12 Mn12 Sn24",
"formula_reduced": "ErMnSn2",
"formula_anonymous": "ABC2",
"energy": -278.19193306,
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"spacegroup": 55
},
{
"id": "mp-1096161",
"created_at": "2022-09-04T14:46:59.783985Z",
"structure_string": "Sc2 Tl1 Fe1\n1.0\n-5.057680 6.333049 9.645286\n5.057680 -6.333049 9.645286\n5.057680 6.333049 -9.645286\nSc Tl Fe\n2 1 1\ndirect\n0.000000 0.203886 0.203886 Sc\n0.000000 0.796114 0.796114 Sc\n0.000000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Fe\n",
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"density": 0.470491391141996,
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"volume": 1235.7746935069704,
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"formula_full": "Sc2 Tl1 Fe1",
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"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.3639931,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:49.610000Z",
"spacegroup": 71
},
{
"id": "mp-1100729",
"created_at": "2022-09-04T14:47:01.305611Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.008760 -0.295492 0.000000\n-1.180763 9.733787 0.000000\n0.000000 0.000000 5.907086\nLi Mn Co O\n9 2 5 16\ndirect\n0.245308 0.243122 0.256015 Li\n0.754692 0.756878 0.256015 Li\n0.753043 0.241315 0.500000 Li\n0.246957 0.758685 0.500000 Li\n0.245308 0.243122 0.743985 Li\n0.754692 0.756878 0.743985 Li\n0.748595 0.243665 0.000000 Li\n0.251405 0.756335 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.500000 0.500000 0.000000 Co\n0.500000 0.000000 0.260065 Co\n0.000000 0.500000 0.243561 Co\n0.500000 0.000000 0.739935 Co\n0.000000 0.500000 0.756439 Co\n0.861048 0.110647 0.231954 O\n0.375642 0.612027 0.265229 O\n0.392297 0.117734 0.500000 O\n0.858618 0.611738 0.500000 O\n0.861048 0.110647 0.768046 O\n0.375642 0.612027 0.734771 O\n0.353678 0.114960 0.000000 O\n0.886317 0.616381 0.000000 O\n0.624358 0.387973 0.265229 O\n0.138952 0.889353 0.231954 O\n0.141382 0.388262 0.500000 O\n0.607703 0.882266 0.500000 O\n0.624358 0.387973 0.734771 O\n0.138952 0.889353 0.768046 O\n0.113683 0.383619 0.000000 O\n0.646322 0.885040 0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.198770065520185,
"density_atomic": 0.11191383956457188,
"volume": 285.9342519611856,
"volume_molar": 5.381050979423644,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -208.68844527,
"energy_per_atom": -6.5215139146875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -186.17044527,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0229783,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:46.189000Z",
"spacegroup": 10
}
]
}