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{
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"results": [
{
"id": "mp-24589",
"created_at": "2022-09-04T14:40:58.136205Z",
"structure_string": "K4 H2 Br2 O2\n1.0\n4.317045 0.000000 0.000000\n0.000000 6.831970 0.000000\n0.000000 2.676170 8.166011\nK H Br O\n4 2 2 2\ndirect\n0.750000 0.709109 0.035446 K\n0.250000 0.290891 0.964554 K\n0.250000 0.294234 0.383769 K\n0.750000 0.705766 0.616231 K\n0.250000 0.836183 0.788669 H\n0.750000 0.163817 0.211331 H\n0.250000 0.819421 0.300092 Br\n0.750000 0.180579 0.699908 Br\n0.250000 0.685813 0.827191 O\n0.750000 0.314187 0.172809 O\n",
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],
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{
"id": "mp-1205551",
"created_at": "2022-09-04T14:41:00.682720Z",
"structure_string": "Pr2 Si2 Ru4 C2\n1.0\n1.976922 -5.582924 0.000000\n1.976922 5.582924 0.000000\n0.000000 0.000000 7.253217\nPr Si Ru C\n2 2 4 2\ndirect\n0.549838 0.450162 0.250000 Pr\n0.450162 0.549838 0.750000 Pr\n0.271270 0.728730 0.250000 Si\n0.728730 0.271270 0.750000 Si\n0.835315 0.164685 0.059305 Ru\n0.164685 0.835315 0.940695 Ru\n0.164685 0.835315 0.559305 Ru\n0.835315 0.164685 0.440695 Ru\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
"nsites": 10,
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],
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"volume": 160.10758865092708,
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"formula_full": "Pr2 Si2 Ru4 C2",
"formula_reduced": "PrSiRu2C",
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"updated_at": "2021-11-28T01:35:10.508000Z",
"spacegroup": 63
},
{
"id": "mp-1225396",
"created_at": "2022-09-04T14:39:29.141515Z",
"structure_string": "Er1 Zn1 Cu1 P2\n1.0\n1.982735 -3.434198 0.000000\n1.982735 3.434198 0.000000\n0.000000 0.000000 6.495285\nEr Zn Cu P\n1 1 1 2\ndirect\n0.000000 0.000000 0.984440 Er\n0.333333 0.666667 0.375529 Zn\n0.666667 0.333333 0.638695 Cu\n0.666667 0.333333 0.252693 P\n0.333333 0.666667 0.748642 P\n",
"nsites": 5,
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"elements": [
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],
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"density": 6.723723031884604,
"density_atomic": 0.05652646059108229,
"volume": 88.45414957378047,
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"formula_full": "Er1 Zn1 Cu1 P2",
"formula_reduced": "ErZnCuP2",
"formula_anonymous": "ABCD2",
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.005000Z",
"spacegroup": 156
},
{
"id": "mp-558946",
"created_at": "2022-09-04T14:39:17.151549Z",
"structure_string": "Ba4 Sb4 Se8 F4\n1.0\n-6.314800 0.000000 0.000000\n-0.011811 -6.450520 0.000000\n0.970935 1.137412 14.195401\nBa Sb Se F\n4 4 8 4\ndirect\n0.269992 0.522633 0.607170 Ba\n0.229800 0.984357 0.393345 Ba\n0.730008 0.477367 0.392830 Ba\n0.770200 0.015643 0.606655 Ba\n0.736333 0.971121 0.127238 Sb\n0.232164 0.378969 0.127723 Sb\n0.263667 0.028879 0.872762 Sb\n0.767836 0.621031 0.872277 Sb\n0.345866 0.629784 0.884785 Se\n0.285436 0.039852 0.695782 Se\n0.216363 0.469576 0.303497 Se\n0.654134 0.370216 0.115215 Se\n0.783637 0.530424 0.696503 Se\n0.837994 0.025263 0.872614 Se\n0.162006 0.974737 0.127386 Se\n0.714564 0.960148 0.304218 Se\n0.999734 0.253089 0.501668 F\n0.500042 0.249086 0.501567 F\n0.499958 0.750914 0.498433 F\n0.000266 0.746911 0.498332 F\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Ba-F-Sb-Se",
"density": 5.008399556805891,
"density_atomic": 0.03458820338287702,
"volume": 578.2318259959421,
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"formula_full": "Ba4 Sb4 Se8 F4",
"formula_reduced": "BaSbSe2F",
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"updated_at": "2021-11-28T01:34:35.726000Z",
"spacegroup": 2
},
{
"id": "mp-1217412",
"created_at": "2022-09-04T14:39:17.800672Z",
"structure_string": "Tb1 Zn1 Ag1 As2\n1.0\n2.132562 -3.693705 0.000000\n2.132562 3.693705 0.000000\n0.000000 0.000000 6.891369\nTb Zn Ag As\n1 1 1 2\ndirect\n0.333333 0.666667 0.984121 Tb\n0.000000 0.000000 0.376562 Zn\n0.666667 0.333333 0.633585 Ag\n0.666667 0.333333 0.240323 As\n0.000000 0.000000 0.765409 As\n",
"nsites": 5,
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"elements": [
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"Zn",
"Ag",
"As"
],
"chemical_system": "Ag-As-Tb-Zn",
"density": 7.372893854163883,
"density_atomic": 0.046054347137857464,
"volume": 108.56738420443081,
"volume_molar": 13.07616139248166,
"formula_full": "Tb1 Zn1 Ag1 As2",
"formula_reduced": "TbZnAgAs2",
"formula_anonymous": "ABCD2",
"energy": -21.14807816,
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"energy_above_hull": null,
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"band_gap": 0.2359999999999997,
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"updated_at": "2021-11-28T01:34:39.274000Z",
"spacegroup": 156
},
{
"id": "mp-1226630",
"created_at": "2022-09-04T14:39:24.618219Z",
"structure_string": "Ce1 Co2 Si1 B1\n1.0\n3.714843 0.000000 0.000000\n0.000000 3.714843 0.000000\n1.857422 1.857422 4.884207\nCe Co Si B\n1 2 1 1\ndirect\n0.987111 0.987111 0.025778 Ce\n0.763110 0.263110 0.473781 Co\n0.263110 0.763110 0.473781 Co\n0.631137 0.631137 0.737725 Si\n0.355533 0.355533 0.288935 B\n",
"nsites": 5,
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"elements": [
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"Co",
"Si",
"B"
],
"chemical_system": "B-Ce-Co-Si",
"density": 7.3139742234087635,
"density_atomic": 0.07418139818496448,
"volume": 67.40234239765824,
"volume_molar": 8.118127869448276,
"formula_full": "Ce1 Co2 Si1 B1",
"formula_reduced": "CeCo2SiB",
"formula_anonymous": "ABCD2",
"energy": -35.05093925,
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"updated_at": "2021-11-28T01:34:37.249000Z",
"spacegroup": 107
},
{
"id": "mp-780737",
"created_at": "2022-09-04T14:40:18.257045Z",
"structure_string": "Sr4 Ta4 N4 O8\n1.0\n5.731121 0.000000 0.000000\n-0.009394 5.742878 0.000000\n-0.002424 -0.007708 8.189806\nSr Ta N O\n4 4 4 8\ndirect\n0.003920 0.003285 0.248777 Sr\n0.513816 0.508278 0.248547 Sr\n0.488991 0.505626 0.724974 Sr\n0.978831 0.002965 0.725605 Sr\n0.497156 0.003853 0.998109 Ta\n0.494789 0.017460 0.485277 Ta\n0.999533 0.505154 0.973694 Ta\n0.997016 0.488368 0.491841 Ta\n0.002816 0.539198 0.737726 N\n0.732267 0.268768 0.501851 N\n0.231614 0.229348 0.503230 N\n0.496484 0.031318 0.230346 N\n0.510483 0.948699 0.735998 O\n0.779005 0.772424 0.462011 O\n0.779559 0.776987 0.004405 O\n0.279819 0.717554 0.003737 O\n0.278686 0.723316 0.463336 O\n0.993715 0.462598 0.229169 O\n0.720948 0.276200 0.961870 O\n0.220551 0.218602 0.961499 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
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"N",
"O"
],
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"density": 7.7515450453984815,
"density_atomic": 0.07419714819321674,
"volume": 269.55213895712023,
"volume_molar": 8.11640461479429,
"formula_full": "Sr4 Ta4 N4 O8",
"formula_reduced": "SrTaNO2",
"formula_anonymous": "ABCD2",
"energy": -181.90825288,
"energy_per_atom": -9.095412644,
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"updated_at": "2021-11-28T01:34:51.336000Z",
"spacegroup": 1
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{
"id": "mp-1227466",
"created_at": "2022-09-04T14:40:20.230965Z",
"structure_string": "Ba2 V2 Se4 S2\n1.0\n3.457791 -6.056328 0.000000\n3.457791 6.056328 0.000000\n0.000000 0.000000 5.961433\nBa V Se S\n2 2 4 2\ndirect\n0.335245 0.664755 0.000000 Ba\n0.665809 0.334191 0.500000 Ba\n0.992932 0.007068 0.254690 V\n0.992932 0.007068 0.745310 V\n0.170550 0.829450 0.500000 Se\n0.334456 0.169958 0.000000 Se\n0.830042 0.665544 0.000000 Se\n0.830774 0.169226 0.000000 Se\n0.686348 0.838173 0.500000 S\n0.161827 0.313652 0.500000 S\n",
"nsites": 10,
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"elements": [
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],
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"density": 5.031219420278344,
"density_atomic": 0.040050801319528276,
"volume": 249.68289448741,
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"formula_full": "Ba2 V2 Se4 S2",
"formula_reduced": "BaVSe2S",
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"spacegroup": 38
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{
"id": "mp-1225155",
"created_at": "2022-09-04T14:40:22.719166Z",
"structure_string": "Eu1 Si1 Ni2 Ge1\n1.0\n-2.038936 2.038936 4.971984\n2.038936 -2.038936 4.971984\n2.038936 2.038936 -4.971984\nEu Si Ni Ge\n1 1 2 1\ndirect\n0.998990 0.998990 0.000000 Eu\n0.363577 0.363577 0.000000 Si\n0.754544 0.254544 0.500000 Ni\n0.254544 0.754544 0.500000 Ni\n0.628344 0.628344 0.000000 Ge\n",
"nsites": 5,
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"volume": 82.67932105592449,
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"formula_full": "Eu1 Si1 Ni2 Ge1",
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"updated_at": "2021-11-28T01:35:04.181000Z",
"spacegroup": 107
},
{
"id": "mp-1224639",
"created_at": "2022-09-04T14:40:36.711811Z",
"structure_string": "Gd1 Al1 Zn1 Ge2\n1.0\n2.108143 -3.651410 0.000000\n2.108143 3.651410 0.000000\n0.000000 0.000000 6.865701\nGd Al Zn Ge\n1 1 1 2\ndirect\n0.000000 0.000000 0.010279 Gd\n0.666667 0.333333 0.628864 Al\n0.333333 0.666667 0.354467 Zn\n0.333333 0.666667 0.751539 Ge\n0.666667 0.333333 0.254851 Ge\n",
"nsites": 5,
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],
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"density": 6.204163995768442,
"density_atomic": 0.047303628504614365,
"volume": 105.70013671387304,
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"formula_full": "Gd1 Al1 Zn1 Ge2",
"formula_reduced": "GdAlZnGe2",
"formula_anonymous": "ABCD2",
"energy": -30.5538213,
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"updated_at": "2021-11-28T01:35:02.799000Z",
"spacegroup": 156
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{
"id": "mp-558381",
"created_at": "2022-09-04T14:40:34.521590Z",
"structure_string": "Pt4 C4 I8 O4\n1.0\n4.794157 5.591286 0.000000\n-4.794157 5.591286 0.000000\n0.000000 5.407560 12.625821\nPt C I O\n4 4 8 4\ndirect\n0.745426 0.907042 0.079204 Pt\n0.254574 0.092958 0.920796 Pt\n0.092958 0.254574 0.420796 Pt\n0.907042 0.745426 0.579204 Pt\n0.282047 0.404046 0.412446 C\n0.595954 0.717953 0.087554 C\n0.404046 0.282047 0.912446 C\n0.717953 0.595954 0.587554 C\n0.968501 0.534605 0.278959 I\n0.822249 0.043908 0.429091 I\n0.465395 0.031499 0.221041 I\n0.956092 0.177751 0.070909 I\n0.031499 0.465395 0.721041 I\n0.534605 0.968501 0.778959 I\n0.043908 0.822249 0.929091 I\n0.177751 0.956092 0.570909 I\n0.497047 0.400042 0.906092 O\n0.599958 0.502953 0.593908 O\n0.502953 0.599958 0.093908 O\n0.400042 0.497047 0.406092 O\n",
"nsites": 20,
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"elements": [
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"density": 4.679781716375744,
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"volume": 676.8829632623135,
"volume_molar": 20.381422414057806,
"formula_full": "Pt4 C4 I8 O4",
"formula_reduced": "PtCI2O",
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},
{
"id": "mp-1205624",
"created_at": "2022-09-04T14:40:34.913811Z",
"structure_string": "Gd2 Fe4 Si2 C2\n1.0\n1.886249 -5.174824 0.000000\n1.886249 5.174824 0.000000\n0.000000 0.000000 6.745272\nGd Fe Si C\n2 4 2 2\ndirect\n0.547179 0.452821 0.250000 Gd\n0.452821 0.547179 0.750000 Gd\n0.833331 0.166669 0.063788 Fe\n0.166669 0.833331 0.936212 Fe\n0.166669 0.833331 0.563788 Fe\n0.833331 0.166669 0.436212 Fe\n0.266085 0.733915 0.250000 Si\n0.733915 0.266085 0.750000 Si\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
"nsites": 10,
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"volume": 131.68128895651202,
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"formula_full": "Gd2 Fe4 Si2 C2",
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}
]
}