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{
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"results": [
{
"id": "mp-1214331",
"created_at": "2022-09-04T14:41:16.926081Z",
"structure_string": "Cd4 H4 C8 N16 O16\n1.0\n9.065236 0.000000 0.000000\n0.000000 10.127005 0.000000\n0.000000 0.000000 15.985989\nCd H C N O\n4 4 8 16 16\ndirect\n0.000000 0.750000 0.720537 Cd\n0.000000 0.250000 0.279463 Cd\n0.500000 0.250000 0.779463 Cd\n0.500000 0.750000 0.220537 Cd\n0.000000 0.750000 0.373738 H\n0.000000 0.250000 0.626262 H\n0.500000 0.250000 0.126262 H\n0.500000 0.750000 0.873738 H\n0.140885 0.497270 0.169279 C\n0.859115 0.502730 0.830721 C\n0.359115 0.997270 0.330721 C\n0.859115 0.002730 0.169279 C\n0.640885 0.002730 0.669279 C\n0.140885 0.997270 0.830721 C\n0.640885 0.502730 0.330721 C\n0.359115 0.497270 0.669279 C\n0.307992 0.819623 0.043456 N\n0.692008 0.180377 0.956544 N\n0.192008 0.319623 0.456544 N\n0.692008 0.680377 0.043456 N\n0.807992 0.680377 0.543456 N\n0.307992 0.319623 0.956544 N\n0.807992 0.180377 0.456544 N\n0.192008 0.819623 0.543456 N\n0.211848 0.751840 0.036322 N\n0.788152 0.248160 0.963678 N\n0.288152 0.251840 0.463678 N\n0.788152 0.748160 0.036322 N\n0.711848 0.748160 0.536322 N\n0.211848 0.251840 0.963678 N\n0.711848 0.248160 0.463678 N\n0.288152 0.751840 0.536322 N\n0.204635 0.538022 0.228277 O\n0.795365 0.461978 0.771723 O\n0.295365 0.038022 0.271723 O\n0.795365 0.961978 0.228277 O\n0.704635 0.961978 0.728277 O\n0.204635 0.038022 0.771723 O\n0.704635 0.461978 0.271723 O\n0.295365 0.538022 0.728277 O\n0.579371 0.539467 0.391150 O\n0.420629 0.460533 0.608850 O\n0.920629 0.039467 0.108850 O\n0.420629 0.960533 0.391150 O\n0.079371 0.960533 0.891150 O\n0.579371 0.039467 0.608850 O\n0.079371 0.460533 0.108850 O\n0.920629 0.539467 0.891150 O\n",
"nsites": 48,
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"elements": [
"Cd",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-Cd-H-N-O",
"density": 1.1652717028194937,
"density_atomic": 0.032707066080344606,
"volume": 1467.5727832661125,
"volume_molar": 18.412353909111463,
"formula_full": "Cd4 H4 C8 N16 O16",
"formula_reduced": "CdHC2(NO)4",
"formula_anonymous": "ABC2D4E4",
"energy": -338.63333433,
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"updated_at": "2021-11-28T01:35:17.173000Z",
"spacegroup": 60
},
{
"id": "mp-775192",
"created_at": "2022-09-04T14:41:16.930159Z",
"structure_string": "V1 Ni3 P4 O16\n1.0\n5.797472 0.000000 0.000000\n0.000000 4.823708 0.000000\n0.000000 0.162890 9.909633\nV Ni P O\n1 3 4 16\ndirect\n0.500000 0.971899 0.724685 V\n0.000000 0.030818 0.272008 Ni\n0.000000 0.461377 0.773049 Ni\n0.500000 0.538014 0.232496 Ni\n0.500000 0.079722 0.400523 P\n0.500000 0.393340 0.905347 P\n0.000000 0.595539 0.097081 P\n0.000000 0.935592 0.590669 P\n0.500000 0.144262 0.562800 O\n0.292349 0.235253 0.336963 O\n0.707651 0.235253 0.336963 O\n0.000000 0.245206 0.606057 O\n0.000000 0.278388 0.111710 O\n0.300654 0.240323 0.825100 O\n0.699346 0.240323 0.825100 O\n0.500000 0.341156 0.052737 O\n0.000000 0.658418 0.944940 O\n0.793051 0.740261 0.169032 O\n0.206949 0.740261 0.169032 O\n0.500000 0.706563 0.865563 O\n0.500000 0.769671 0.397193 O\n0.788550 0.795958 0.675511 O\n0.211450 0.795958 0.675511 O\n0.000000 0.826445 0.449929 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"V",
"Ni",
"P",
"O"
],
"chemical_system": "Ni-O-P-V",
"density": 3.6365880657438794,
"density_atomic": 0.08660321222888862,
"volume": 277.12597930627584,
"volume_molar": 6.953715231813502,
"formula_full": "V1 Ni3 P4 O16",
"formula_reduced": "VNi3(PO4)4",
"formula_anonymous": "AB3C4D16",
"energy": -179.41910116,
"energy_per_atom": -7.4757958816666665,
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"spacegroup": 6
},
{
"id": "mp-1077482",
"created_at": "2022-09-04T14:41:16.931879Z",
"structure_string": "Ti2 H4\n1.0\n2.920647 0.000000 0.000000\n0.000000 2.920647 0.000000\n0.000000 0.000000 4.868000\nTi H\n2 4\ndirect\n0.500000 0.000000 0.264086 Ti\n0.000000 0.500000 0.735914 Ti\n0.500000 0.500000 0.000000 H\n0.000000 0.000000 0.000000 H\n0.000000 0.500000 0.345675 H\n0.500000 0.000000 0.654325 H\n",
"nsites": 6,
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"elements": [
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"H"
],
"chemical_system": "H-Ti",
"density": 3.989531548280801,
"density_atomic": 0.14449158042905957,
"volume": 41.52491087842862,
"volume_molar": 4.167814305939207,
"formula_full": "Ti2 H4",
"formula_reduced": "TiH2",
"formula_anonymous": "AB2",
"energy": -32.45767819,
"energy_per_atom": -5.409613031666667,
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"energy_uncorrected": -31.74167819,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:17.627000Z",
"spacegroup": 129
},
{
"id": "mp-1224840",
"created_at": "2022-09-04T14:41:16.933305Z",
"structure_string": "Ga2 Te3\n1.0\n-2.995933 -2.995933 0.000000\n0.000000 0.000000 -6.265383\n6.040021 -3.044088 3.132691\nGa Te\n2 3\ndirect\n0.995792 0.005249 0.991584 Ga\n0.670875 0.680332 0.341749 Ga\n0.494569 0.733693 0.989138 Te\n0.172098 0.411222 0.344195 Te\n0.833333 0.086172 0.666667 Te\n",
"nsites": 5,
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"elements": [
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"Te"
],
"chemical_system": "Ga-Te",
"density": 5.085833779541092,
"density_atomic": 0.029322969360170797,
"volume": 170.5147912745654,
"volume_molar": 20.537281494349052,
"formula_full": "Ga2 Te3",
"formula_reduced": "Ga2Te3",
"formula_anonymous": "A2B3",
"energy": -18.289413600000003,
"energy_per_atom": -3.657882720000001,
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"band_gap": 0.1829999999999998,
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"updated_at": "2021-11-28T01:35:07.806000Z",
"spacegroup": 44
},
{
"id": "mp-1196852",
"created_at": "2022-09-04T14:41:16.934462Z",
"structure_string": "Pr4 H40 N4 Cl8 O32\n1.0\n12.155357 0.000000 0.000000\n0.000000 6.603569 0.000000\n-0.664144 0.000000 12.705703\nPr H N Cl O\n4 40 4 8 32\ndirect\n0.500000 0.718303 0.250000 Pr\n0.500000 0.281697 0.750000 Pr\n0.000000 0.256371 0.250000 Pr\n0.000000 0.743629 0.750000 Pr\n0.546131 0.099453 0.102783 H\n0.453869 0.099453 0.397217 H\n0.453869 0.900547 0.897217 H\n0.546131 0.900547 0.602783 H\n0.587928 0.154344 0.217747 H\n0.412072 0.154344 0.282253 H\n0.412072 0.845656 0.782253 H\n0.587928 0.845656 0.717747 H\n0.714587 0.584088 0.126501 H\n0.285413 0.584088 0.373499 H\n0.285413 0.415912 0.873499 H\n0.714587 0.415912 0.626501 H\n0.620148 0.599475 0.037412 H\n0.379852 0.599475 0.462588 H\n0.379852 0.400525 0.962588 H\n0.620148 0.400525 0.537412 H\n0.218026 0.364442 0.137985 H\n0.781974 0.364442 0.362015 H\n0.781974 0.635558 0.862015 H\n0.218026 0.635558 0.637985 H\n0.121951 0.405004 0.050696 H\n0.878049 0.405004 0.449304 H\n0.878049 0.594996 0.949304 H\n0.121951 0.594996 0.550696 H\n0.988387 0.848695 0.127903 H\n0.011613 0.848695 0.372097 H\n0.011613 0.151305 0.872097 H\n0.988387 0.151305 0.627903 H\n0.101898 0.944190 0.092985 H\n0.898102 0.944190 0.407015 H\n0.898102 0.055810 0.907015 H\n0.101898 0.055810 0.592985 H\n0.780798 0.999789 0.230897 H\n0.219202 0.999789 0.269103 H\n0.219202 0.000211 0.769103 H\n0.780798 0.000211 0.730897 H\n0.780463 0.108432 0.120507 H\n0.219537 0.108432 0.379493 H\n0.219537 0.891568 0.879493 H\n0.780463 0.891568 0.620507 H\n0.313582 0.850442 0.087427 N\n0.686418 0.850442 0.412573 N\n0.686418 0.149558 0.912573 N\n0.313582 0.149558 0.587427 N\n0.390887 0.374846 0.147790 Cl\n0.609113 0.374846 0.352210 Cl\n0.609113 0.625154 0.852210 Cl\n0.390887 0.625154 0.647790 Cl\n0.893213 0.561818 0.117656 Cl\n0.106787 0.561818 0.382344 Cl\n0.106787 0.438182 0.882344 Cl\n0.893213 0.438182 0.617656 Cl\n0.409503 0.818982 0.055805 O\n0.590497 0.818982 0.444195 O\n0.590497 0.181018 0.944195 O\n0.409503 0.181018 0.555805 O\n0.233830 0.897947 0.025869 O\n0.766170 0.897947 0.474131 O\n0.766170 0.102053 0.974131 O\n0.233830 0.102053 0.525869 O\n0.300227 0.829903 0.185846 O\n0.699773 0.829903 0.314154 O\n0.699773 0.170097 0.814154 O\n0.300227 0.170097 0.685846 O\n0.576463 0.039385 0.168520 O\n0.423537 0.039385 0.331480 O\n0.423537 0.960615 0.831480 O\n0.576463 0.960615 0.668520 O\n0.633765 0.595833 0.114543 O\n0.366235 0.595833 0.385457 O\n0.366235 0.404167 0.885457 O\n0.633765 0.404167 0.614543 O\n0.136825 0.369640 0.125554 O\n0.863175 0.369640 0.374446 O\n0.863175 0.630360 0.874446 O\n0.136825 0.630360 0.625554 O\n0.033660 0.972552 0.129435 O\n0.966340 0.972552 0.370565 O\n0.966340 0.027448 0.870565 O\n0.033660 0.027448 0.629435 O\n0.819926 0.100677 0.190150 O\n0.180074 0.100677 0.309850 O\n0.180074 0.899323 0.809850 O\n0.819926 0.899323 0.690150 O\n",
"nsites": 88,
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"elements": [
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"N",
"Cl",
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],
"chemical_system": "Cl-H-N-O-Pr",
"density": 2.369954343381587,
"density_atomic": 0.08628544320884038,
"volume": 1019.8707537146191,
"volume_molar": 6.979324131678103,
"formula_full": "Pr4 H40 N4 Cl8 O32",
"formula_reduced": "PrH10N(ClO4)2",
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"energy": -492.9464454800001,
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"spacegroup": 13
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{
"id": "mp-30883",
"created_at": "2022-09-04T14:41:16.935572Z",
"structure_string": "V4 Zn5\n1.0\n-4.456015 4.456015 1.591476\n4.456015 -4.456015 1.591476\n4.456015 4.456015 -1.591476\nV Zn\n4 5\ndirect\n0.000000 0.344368 0.344368 V\n0.000000 0.655632 0.655632 V\n0.655632 0.000000 0.655632 V\n0.344368 0.000000 0.344368 V\n0.000000 0.000000 0.000000 Zn\n0.329715 0.329715 0.659430 Zn\n0.670285 0.670285 0.340570 Zn\n0.670285 0.329715 0.000000 Zn\n0.329715 0.670285 0.000000 Zn\n",
"nsites": 9,
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],
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"volume": 126.40183340162304,
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"formula_full": "V4 Zn5",
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"energy": -43.05185655,
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"updated_at": "2021-11-28T01:35:25.403000Z",
"spacegroup": 139
},
{
"id": "mp-1271276",
"created_at": "2022-09-04T14:41:16.936447Z",
"structure_string": "Sb4 N4\n1.0\n5.577420 0.000000 0.000000\n0.000000 6.067920 0.000000\n0.000000 0.000000 5.158140\nSb N\n4 4\ndirect\n0.543870 0.805660 0.173610 Sb\n0.456130 0.194340 0.673610 Sb\n0.956130 0.805660 0.673610 Sb\n0.043870 0.194340 0.173610 Sb\n0.609440 0.892420 0.559510 N\n0.390560 0.107580 0.059510 N\n0.890560 0.892420 0.059510 N\n0.109440 0.107580 0.559510 N\n",
"nsites": 8,
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"density": 5.165781460938985,
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"volume": 174.5686773612625,
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"formula_full": "Sb4 N4",
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},
{
"id": "mp-1177363",
"created_at": "2022-09-04T14:41:16.939826Z",
"structure_string": "Li4 Mn3 Sn3 Sb2 O16\n1.0\n3.125249 5.460491 0.000000\n-3.125249 5.460491 0.000000\n0.000000 0.202803 9.951998\nLi Mn Sn Sb O\n4 3 3 2 16\ndirect\n0.661982 0.661982 0.101656 Li\n0.992714 0.992714 0.019799 Li\n0.993967 0.993967 0.505417 Li\n0.326549 0.326549 0.591317 Li\n0.830615 0.830615 0.787687 Mn\n0.173832 0.661805 0.290412 Mn\n0.661805 0.173832 0.290412 Mn\n0.339752 0.831825 0.786960 Sn\n0.831825 0.339752 0.786960 Sn\n0.173334 0.173334 0.286206 Sn\n0.672606 0.672606 0.509085 Sb\n0.342938 0.342938 0.019385 Sb\n0.346022 0.833638 0.410559 O\n0.518999 0.518999 0.653736 O\n0.658858 0.658858 0.897877 O\n0.005556 0.005556 0.691749 O\n0.008880 0.008880 0.201378 O\n0.833638 0.346022 0.410559 O\n0.511511 0.956053 0.650796 O\n0.956053 0.511511 0.650796 O\n0.167318 0.167318 0.901225 O\n0.831774 0.831774 0.414148 O\n0.039208 0.474245 0.141449 O\n0.474245 0.039208 0.141449 O\n0.325675 0.325675 0.396522 O\n0.174776 0.664417 0.905142 O\n0.480946 0.480946 0.144303 O\n0.664417 0.174776 0.905142 O\n",
"nsites": 28,
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"density": 5.124415498329515,
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"volume": 339.669534656027,
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"formula_full": "Li4 Mn3 Sn3 Sb2 O16",
"formula_reduced": "Li4Mn3Sn3(SbO8)2",
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{
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{
"id": "mp-865027",
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"density": 8.236936809178305,
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{
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"structure_string": "Sr1 Mg14 Zr1\n1.0\n6.618354 -0.000000 0.000000\n-3.309177 5.731662 -0.000000\n-0.000000 -0.000000 10.299883\nSr Mg Zr\n1 14 1\ndirect\n0.166667 0.333333 0.625000 Sr\n0.168309 0.834154 0.125000 Mg\n0.176426 0.838212 0.625000 Mg\n0.665846 0.331691 0.125000 Mg\n0.661788 0.323574 0.625000 Mg\n0.665846 0.834154 0.125000 Mg\n0.661788 0.838212 0.625000 Mg\n0.336447 0.163553 0.363924 Mg\n0.336447 0.163553 0.886076 Mg\n0.336447 0.672894 0.363924 Mg\n0.336447 0.672894 0.886076 Mg\n0.827106 0.163553 0.363924 Mg\n0.827106 0.163553 0.886076 Mg\n0.833333 0.666667 0.376938 Mg\n0.833333 0.666667 0.873062 Mg\n0.166667 0.333333 0.125000 Zr\n",
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{
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]
}