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{
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{
"id": "mp-1184756",
"created_at": "2022-09-04T14:45:38.915129Z",
"structure_string": "Ir2 I2\n1.0\n2.010132 -3.481650 0.000000\n2.010132 3.481650 0.000000\n0.000000 0.000000 7.537179\nIr I\n2 2\ndirect\n0.666667 0.333333 0.860117 Ir\n0.333333 0.666667 0.360117 Ir\n0.666667 0.333333 0.514884 I\n0.333333 0.666667 0.014884 I\n",
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{
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"structure_string": "Ga1 Ag1 S2 O8\n1.0\n4.033988 2.595495 -0.186629\n4.033988 -2.595495 -0.186629\n-0.011509 0.000000 -7.456691\nGa Ag S O\n1 1 2 8\ndirect\n0.000000 0.000000 0.000000 Ga\n0.000000 0.000000 0.500000 Ag\n0.363719 0.363719 0.789910 S\n0.636281 0.636281 0.210090 S\n0.295057 0.295057 0.613403 O\n0.704943 0.704943 0.386597 O\n0.707612 0.238615 0.808497 O\n0.292388 0.761385 0.191503 O\n0.761385 0.292388 0.191503 O\n0.238615 0.707612 0.808497 O\n0.240042 0.240042 0.944115 O\n0.759958 0.759958 0.055885 O\n",
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},
{
"id": "mp-1038781",
"created_at": "2022-09-04T14:43:54.853395Z",
"structure_string": "Mg4 Bi2\n1.0\n1.658861 -8.245155 0.000000\n1.658861 8.245155 0.000000\n0.000000 0.000000 5.724383\nMg Bi\n4 2\ndirect\n0.440456 0.559544 0.250000 Mg\n0.780216 0.219784 0.250000 Mg\n0.219784 0.780216 0.750000 Mg\n0.559544 0.440456 0.750000 Mg\n0.110715 0.889285 0.250000 Bi\n0.889285 0.110715 0.750000 Bi\n",
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"density": 5.463126620206154,
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"volume": 156.5912533672813,
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"formula_full": "Mg4 Bi2",
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"spacegroup": 63
},
{
"id": "mp-696822",
"created_at": "2022-09-04T14:46:07.811312Z",
"structure_string": "Li2 N2 O6\n1.0\n3.531945 3.727845 0.000000\n-3.531945 3.727845 0.000000\n0.000000 1.823372 3.504145\nLi N O\n2 2 6\ndirect\n0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Li\n0.230386 0.769614 0.250000 N\n0.769614 0.230386 0.750000 N\n0.952749 0.626517 0.961085 O\n0.393076 0.606924 0.250000 O\n0.373483 0.047251 0.538915 O\n0.047251 0.373483 0.038915 O\n0.606924 0.393076 0.750000 O\n0.626517 0.952749 0.461085 O\n",
"nsites": 10,
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"elements": [
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"volume": 92.27495520536065,
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"formula_full": "Li2 N2 O6",
"formula_reduced": "LiNO3",
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"spacegroup": 15
},
{
"id": "mp-1047384",
"created_at": "2022-09-04T14:42:41.847714Z",
"structure_string": "Bi2 F10\n1.0\n1.910273 -5.795742 0.000000\n1.910273 5.795742 0.000000\n0.000000 0.000000 8.930967\nBi F\n2 10\ndirect\n0.500000 0.500000 0.500000 Bi\n0.500000 0.500000 0.000000 Bi\n0.508091 0.491909 0.250000 F\n0.491909 0.508091 0.750000 F\n0.926782 0.073218 0.592021 F\n0.073218 0.926782 0.407979 F\n0.667148 0.332852 0.935830 F\n0.332852 0.667148 0.064170 F\n0.332852 0.667148 0.435830 F\n0.667148 0.332852 0.564170 F\n0.926782 0.073218 0.907979 F\n0.073218 0.926782 0.092021 F\n",
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"elements": [
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"density": 5.10481850978885,
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"volume": 197.75749949537973,
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"formula_full": "Bi2 F10",
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"spacegroup": 63
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{
"id": "mp-693358",
"created_at": "2022-09-04T14:39:45.433611Z",
"structure_string": "Ca12 Ti10 Al2 Si12 O58 F2\n1.0\n5.477366 0.000000 0.000000\n-1.503076 5.267592 0.000000\n-1.385092 -1.849379 39.100357\nCa Ti Al Si O F\n12 10 2 12 58 2\ndirect\n0.960294 0.290776 0.045761 Ca\n0.464080 0.798962 0.207555 Ca\n0.954268 0.291723 0.374101 Ca\n0.455094 0.791899 0.540880 Ca\n0.545343 0.219243 0.127858 Ca\n0.955343 0.291840 0.707581 Ca\n0.041042 0.704228 0.290176 Ca\n0.456380 0.791178 0.874744 Ca\n0.541821 0.204919 0.457518 Ca\n0.041917 0.705288 0.624229 Ca\n0.541685 0.205539 0.791000 Ca\n0.037667 0.706307 0.958945 Ca\n0.479143 0.493697 0.997983 Ti\n0.250857 0.244209 0.246657 Ti\n0.490353 0.498579 0.330959 Ti\n0.748487 0.740818 0.414615 Ti\n0.991225 0.998855 0.498110 Ti\n0.249038 0.241560 0.581507 Ti\n0.491661 0.499062 0.664849 Ti\n0.748797 0.741315 0.748133 Ti\n0.990451 0.998061 0.831394 Ti\n0.246588 0.238111 0.914800 Ti\n0.749415 0.748047 0.084482 Al\n0.009195 0.001719 0.167002 Al\n0.191358 0.562236 0.124750 Si\n0.692175 0.058526 0.291125 Si\n0.191864 0.558714 0.458459 Si\n0.310194 0.938961 0.044646 Si\n0.691947 0.058848 0.625203 Si\n0.813300 0.444279 0.205796 Si\n0.191801 0.558706 0.791871 Si\n0.308237 0.941707 0.374905 Si\n0.691518 0.059922 0.959794 Si\n0.808716 0.441858 0.541826 Si\n0.308780 0.941841 0.708519 Si\n0.808814 0.441658 0.875321 Si\n0.308428 0.169430 0.017884 O\n0.914909 0.504425 0.101929 O\n0.798923 0.672757 0.180151 O\n0.425980 0.555399 0.098983 O\n0.245920 0.837090 0.146549 O\n0.416744 0.994776 0.269432 O\n0.295550 0.163767 0.348250 O\n0.194846 0.056587 0.207493 O\n0.248142 0.666922 0.021088 O\n0.073689 0.945700 0.068855 O\n0.914232 0.045433 0.264580 O\n0.754084 0.334341 0.313166 O\n0.916183 0.494723 0.436915 O\n0.587607 0.993350 0.065559 O\n0.796118 0.663559 0.515166 O\n0.697383 0.555976 0.375292 O\n0.753901 0.166335 0.184251 O\n0.590856 0.450731 0.233515 O\n0.413626 0.545954 0.431774 O\n0.254890 0.834687 0.480278 O\n0.307350 0.448304 0.291331 O\n0.189800 0.325070 0.149621 O\n0.416145 0.994816 0.603705 O\n0.086223 0.504084 0.228800 O\n0.296156 0.163591 0.681839 O\n0.197976 0.055497 0.542250 O\n0.244269 0.666023 0.353368 O\n0.088811 0.956642 0.402233 O\n0.913638 0.046108 0.598496 O\n0.754999 0.334823 0.646973 O\n0.805595 0.947871 0.458854 O\n0.705565 0.838887 0.318603 O\n0.916104 0.494812 0.770386 O\n0.584271 0.004655 0.396804 O\n0.796123 0.663186 0.848606 O\n0.697973 0.555158 0.708911 O\n0.744788 0.166271 0.520367 O\n0.589084 0.456969 0.569076 O\n0.413482 0.546090 0.765188 O\n0.254609 0.834785 0.813637 O\n0.305324 0.448004 0.625598 O\n0.206776 0.339093 0.485695 O\n0.416005 0.997253 0.937794 O\n0.084865 0.505008 0.563647 O\n0.196873 0.052413 0.875685 O\n0.244835 0.666226 0.687052 O\n0.088955 0.956829 0.735733 O\n0.913813 0.049754 0.932741 O\n0.752570 0.335510 0.981592 O\n0.804561 0.947726 0.792225 O\n0.706878 0.839166 0.652404 O\n0.584904 0.004890 0.730310 O\n0.744935 0.166059 0.853807 O\n0.587558 0.455880 0.902435 O\n0.300728 0.447347 0.959219 O\n0.206429 0.338339 0.819042 O\n0.085181 0.504108 0.897023 O\n0.704363 0.833870 0.986009 O\n0.703717 0.560199 0.043658 F\n0.806910 0.943552 0.125119 F\n",
"nsites": 96,
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"density": 3.409788879826975,
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"volume": 1128.1441968694435,
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"formula_full": "Ca12 Ti10 Al2 Si12 O58 F2",
"formula_reduced": "Ca6Ti5AlSi6O29F",
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"energy": -801.04487551,
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{
"id": "mp-768416",
"created_at": "2022-09-04T14:43:21.567858Z",
"structure_string": "Ba8 Y8 Br40\n1.0\n9.873755 0.000000 0.000000\n0.000000 14.535612 0.000000\n0.000000 14.358388 15.844134\nBa Y Br\n8 8 40\ndirect\n0.247954 0.160717 0.300338 Ba\n0.264447 0.481024 0.909707 Ba\n0.764447 0.518976 0.590293 Ba\n0.747954 0.839283 0.199662 Ba\n0.252046 0.160717 0.800338 Ba\n0.235553 0.481024 0.409707 Ba\n0.735553 0.518976 0.090293 Ba\n0.752046 0.839283 0.699662 Ba\n0.750750 0.108194 0.323737 Y\n0.762143 0.335015 0.873179 Y\n0.250750 0.891806 0.176263 Y\n0.262143 0.664985 0.626821 Y\n0.737857 0.335015 0.373179 Y\n0.749250 0.108194 0.823737 Y\n0.237857 0.664985 0.126821 Y\n0.249250 0.891806 0.676263 Y\n0.264511 0.317610 0.108069 Br\n0.724820 0.062642 0.480986 Br\n0.774756 0.245933 0.154658 Br\n0.979649 0.972812 0.366166 Br\n0.067953 0.707889 0.706947 Br\n0.436742 0.697237 0.722792 Br\n0.519822 0.986332 0.346491 Br\n0.967662 0.360565 0.943497 Br\n0.569188 0.367545 0.945781 Br\n0.754489 0.579923 0.718193 Br\n0.019822 0.013668 0.153509 Br\n0.254489 0.420077 0.781807 Br\n0.069188 0.632455 0.554219 Br\n0.467662 0.639435 0.556503 Br\n0.479649 0.027188 0.133834 Br\n0.274756 0.754067 0.345342 Br\n0.936742 0.302763 0.777208 Br\n0.567953 0.292111 0.793053 Br\n0.764511 0.682390 0.391931 Br\n0.224820 0.937358 0.019014 Br\n0.775180 0.062642 0.980986 Br\n0.235489 0.317610 0.608069 Br\n0.432047 0.707889 0.206947 Br\n0.063258 0.697237 0.222792 Br\n0.725244 0.245933 0.654658 Br\n0.520351 0.972812 0.866166 Br\n0.532338 0.360565 0.443497 Br\n0.930812 0.367545 0.445781 Br\n0.745511 0.579923 0.218193 Br\n0.980178 0.986332 0.846491 Br\n0.245511 0.420077 0.281807 Br\n0.430812 0.632455 0.054219 Br\n0.032338 0.639435 0.056503 Br\n0.480178 0.013668 0.653509 Br\n0.563258 0.302763 0.277208 Br\n0.932047 0.292111 0.293053 Br\n0.020351 0.027188 0.633834 Br\n0.225244 0.754067 0.845342 Br\n0.275180 0.937358 0.519014 Br\n0.735489 0.682390 0.891931 Br\n",
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"spacegroup": 14
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{
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"structure_string": "Na4\n1.0\n1.864946 -3.230182 0.000000\n1.864946 3.230182 0.000000\n0.000000 0.000000 11.964779\nNa\n4\ndirect\n0.000000 0.000000 0.000000 Na\n0.333333 0.666667 0.250000 Na\n0.000000 0.000000 0.500000 Na\n0.666667 0.333333 0.750000 Na\n",
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{
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"structure_string": "Te4 Mo2 W2 Se2 S2\n1.0\n1.700823 -2.945911 0.000000\n1.700823 2.945911 0.000000\n0.000000 0.000000 39.823759\nTe Mo W Se S\n4 2 2 2 2\ndirect\n0.000000 0.000000 0.705922 Te\n0.333333 0.666667 0.421467 Te\n0.333333 0.666667 0.515947 Te\n0.000000 0.000000 0.611439 Te\n0.000000 0.000000 0.094043 Mo\n0.333333 0.666667 0.281457 Mo\n0.000000 0.000000 0.468687 W\n0.333333 0.666667 0.658702 W\n0.000000 0.000000 0.322829 Se\n0.000000 0.000000 0.240148 Se\n0.333333 0.666667 0.056320 S\n0.333333 0.666667 0.131787 S\n",
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{
"id": "mp-1189434",
"created_at": "2022-09-04T14:48:03.570050Z",
"structure_string": "Nd2 Lu6 S12\n1.0\n3.934366 0.000000 0.000000\n0.000000 10.984813 0.000000\n0.000000 3.650547 10.570400\nNd Lu S\n2 6 12\ndirect\n0.750000 0.550368 0.804522 Nd\n0.250000 0.449632 0.195478 Nd\n0.750000 0.179535 0.999862 Lu\n0.250000 0.820465 0.000138 Lu\n0.750000 0.943234 0.665990 Lu\n0.250000 0.056766 0.334010 Lu\n0.750000 0.660754 0.413186 Lu\n0.250000 0.339246 0.586814 Lu\n0.750000 0.978240 0.888135 S\n0.250000 0.021760 0.111865 S\n0.750000 0.302626 0.748775 S\n0.250000 0.697374 0.251225 S\n0.750000 0.892579 0.442357 S\n0.250000 0.107421 0.557643 S\n0.750000 0.419367 0.406698 S\n0.250000 0.580633 0.593302 S\n0.750000 0.231271 0.230036 S\n0.250000 0.768729 0.769964 S\n0.750000 0.620022 0.036198 S\n0.250000 0.379978 0.963802 S\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Nd",
"Lu",
"S"
],
"chemical_system": "Lu-Nd-S",
"density": 6.263140610851807,
"density_atomic": 0.0437795352833337,
"volume": 456.8344517721215,
"volume_molar": 13.755606862945736,
"formula_full": "Nd2 Lu6 S12",
"formula_reduced": "Nd(LuS2)3",
"formula_anonymous": "AB3C6",
"energy": -133.78600436,
"energy_per_atom": -6.689300218,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -127.75000436,
"band_gap": 1.0347999999999995,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001588,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:22.825000Z",
"spacegroup": 11
},
{
"id": "mp-1183119",
"created_at": "2022-09-04T14:39:17.134192Z",
"structure_string": "Ac6 Br2\n1.0\n3.970873 -6.877754 0.000000\n3.970873 6.877754 0.000000\n0.000000 0.000000 5.857292\nAc Br\n6 2\ndirect\n0.170874 0.341747 0.250000 Ac\n0.658253 0.829126 0.250000 Ac\n0.170874 0.829126 0.250000 Ac\n0.829126 0.658253 0.750000 Ac\n0.341747 0.170874 0.750000 Ac\n0.829126 0.170874 0.750000 Ac\n0.333333 0.666667 0.750000 Br\n0.666667 0.333333 0.250000 Br\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Ac",
"Br"
],
"chemical_system": "Ac-Br",
"density": 7.898587871097114,
"density_atomic": 0.0250052085316484,
"volume": 319.9333446819538,
"volume_molar": 24.083545443654046,
"formula_full": "Ac6 Br2",
"formula_reduced": "Ac3Br",
"formula_anonymous": "AB3",
"energy": -30.00682418,
"energy_per_atom": -3.7508530225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -28.93882418,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001588,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.813000Z",
"spacegroup": 194
},
{
"id": "mp-1102921",
"created_at": "2022-09-04T14:45:38.596922Z",
"structure_string": "Re8 W4\n1.0\n2.567645 -4.447292 0.000000\n2.567645 4.447292 0.000000\n0.000000 0.000000 8.381436\nRe W\n8 4\ndirect\n0.000000 0.000000 0.500000 Re\n0.000000 0.000000 0.000000 Re\n0.827605 0.172395 0.250000 Re\n0.827605 0.655210 0.250000 Re\n0.344790 0.172395 0.250000 Re\n0.172395 0.827605 0.750000 Re\n0.172395 0.344790 0.750000 Re\n0.655210 0.827605 0.750000 Re\n0.333333 0.666667 0.433351 W\n0.666667 0.333333 0.566649 W\n0.666667 0.333333 0.933351 W\n0.333333 0.666667 0.066649 W\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Re",
"W"
],
"chemical_system": "Re-W",
"density": 19.30203875652327,
"density_atomic": 0.06269056638887725,
"volume": 191.41635960923583,
"volume_molar": 9.606135511113306,
"formula_full": "Re8 W4",
"formula_reduced": "Re2W",
"formula_anonymous": "AB2",
"energy": -149.06403364,
"energy_per_atom": -12.422002803333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -149.06403364,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001588,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:11.760000Z",
"spacegroup": 194
}
]
}