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{
"id": "mp-982381",
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{
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},
{
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"structure_string": "Mg1 Fe10 N8\n1.0\n8.665600 -0.788123 0.775399\n0.870034 3.077483 0.000000\n2.429948 -0.686970 7.271239\nMg Fe N\n1 10 8\ndirect\n0.000000 0.500000 0.500000 Mg\n0.456331 0.771835 0.814192 Fe\n0.543669 0.228165 0.185808 Fe\n0.992333 0.003833 0.827440 Fe\n0.007667 0.996167 0.172560 Fe\n0.653809 0.673096 0.476082 Fe\n0.346191 0.326904 0.523918 Fe\n0.802645 0.598677 0.108570 Fe\n0.197355 0.401323 0.891430 Fe\n0.695947 0.152026 0.797379 Fe\n0.304053 0.847974 0.202621 Fe\n0.235226 0.882387 0.008916 N\n0.764774 0.117613 0.991084 N\n0.407462 0.796269 0.612373 N\n0.592538 0.203731 0.387627 N\n0.699780 0.650110 0.693709 N\n0.300220 0.349890 0.306291 N\n0.103527 0.448236 0.711712 N\n0.896473 0.551764 0.288288 N\n",
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"formula_full": "Mg1 Fe10 N8",
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{
"id": "mp-777465",
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"structure_string": "Li6 P6 W4 O24\n1.0\n8.185706 -4.346856 0.000000\n8.185706 4.346856 0.000000\n5.877394 0.000000 7.166392\nLi P W O\n6 6 4 24\ndirect\n0.075731 0.735903 0.339051 Li\n0.339051 0.075731 0.735903 Li\n0.735903 0.339051 0.075731 Li\n0.264097 0.660949 0.924269 Li\n0.660949 0.924269 0.264097 Li\n0.924269 0.264097 0.660949 Li\n0.042419 0.455671 0.749719 P\n0.455671 0.749719 0.042419 P\n0.749719 0.042419 0.455671 P\n0.250281 0.957581 0.544329 P\n0.544329 0.250281 0.957581 P\n0.957581 0.544329 0.250281 P\n0.346678 0.346678 0.346678 W\n0.653322 0.653322 0.653322 W\n0.144267 0.144267 0.144267 W\n0.855733 0.855733 0.855733 W\n0.147478 0.551107 0.203910 O\n0.203910 0.147478 0.551107 O\n0.551107 0.203910 0.147478 O\n0.155920 0.498247 0.536644 O\n0.145753 0.254711 0.862366 O\n0.005780 0.600022 0.807072 O\n0.254711 0.862366 0.145753 O\n0.498247 0.536644 0.155920 O\n0.536644 0.155920 0.498247 O\n0.192928 0.994220 0.399978 O\n0.137634 0.854247 0.745289 O\n0.399978 0.192928 0.994220 O\n0.600022 0.807072 0.005780 O\n0.862366 0.145753 0.254711 O\n0.807072 0.005780 0.600022 O\n0.463356 0.844080 0.501753 O\n0.501753 0.463356 0.844080 O\n0.745289 0.137634 0.854247 O\n0.994220 0.399978 0.192928 O\n0.854247 0.745289 0.137634 O\n0.844080 0.501753 0.463356 O\n0.448893 0.796090 0.852522 O\n0.796090 0.852522 0.448893 O\n0.852522 0.448893 0.796090 O\n",
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"formula_full": "Li6 P6 W4 O24",
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"spacegroup": 148
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{
"id": "mp-18596",
"created_at": "2022-09-04T14:46:23.174611Z",
"structure_string": "Ca4 Zn2 Ge4 O14\n1.0\n8.064218 0.000000 0.000000\n0.000000 8.064218 0.000000\n0.000000 0.000000 5.228912\nCa Zn Ge O\n4 2 4 14\ndirect\n0.332893 0.832893 0.508649 Ca\n0.167107 0.332893 0.491351 Ca\n0.832893 0.667107 0.491351 Ca\n0.667107 0.167107 0.508649 Ca\n0.500000 0.500000 0.000000 Zn\n0.000000 0.000000 0.000000 Zn\n0.144889 0.644889 0.943254 Ge\n0.355111 0.144889 0.056746 Ge\n0.644889 0.855111 0.056746 Ge\n0.855111 0.355111 0.943254 Ge\n0.673500 0.412837 0.774363 O\n0.326500 0.587163 0.774363 O\n0.412837 0.326500 0.225637 O\n0.587163 0.673500 0.225637 O\n0.912837 0.173500 0.774363 O\n0.826500 0.912837 0.225637 O\n0.173500 0.087163 0.225637 O\n0.087163 0.826500 0.774363 O\n0.860035 0.360035 0.275332 O\n0.639965 0.860035 0.724668 O\n0.500000 0.000000 0.204222 O\n0.000000 0.500000 0.795778 O\n0.139965 0.639965 0.275332 O\n0.360035 0.139965 0.724668 O\n",
"nsites": 24,
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"elements": [
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"density": 3.934383507406742,
"density_atomic": 0.07057898195102533,
"volume": 340.04457611266724,
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"formula_full": "Ca4 Zn2 Ge4 O14",
"formula_reduced": "Ca2ZnGe2O7",
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"energy": -159.88013564,
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"updated_at": "2021-11-28T01:37:33.440000Z",
"spacegroup": 113
},
{
"id": "mp-1233018",
"created_at": "2022-09-04T14:46:23.199349Z",
"structure_string": "Mg1 Mn1 V1 P2 H2 O10\n1.0\n5.443482 -0.139104 0.088769\n-2.124632 7.125847 -0.140559\n-0.604496 -2.066646 4.767889\nMg Mn V P H O\n1 1 1 2 2 10\ndirect\n0.506143 0.002618 0.995008 Mg\n0.005774 0.002060 0.994887 Mn\n0.005927 0.502208 0.995062 V\n0.361456 0.256280 0.632556 P\n0.650261 0.748084 0.356834 P\n0.967674 0.309740 0.322290 H\n0.044227 0.694230 0.668262 H\n0.118756 0.760294 0.875901 O\n0.156867 0.364723 0.667460 O\n0.359846 0.598263 0.251061 O\n0.320483 0.130924 0.306383 O\n0.302806 0.102889 0.773677 O\n0.708781 0.901359 0.215372 O\n0.691073 0.873693 0.683023 O\n0.651938 0.405867 0.738256 O\n0.854748 0.639623 0.321990 O\n0.893240 0.244181 0.114479 O\n",
"nsites": 17,
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"elements": [
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],
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"density": 3.218515440838183,
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"volume": 182.7135995604288,
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"formula_full": "Mg1 Mn1 V1 P2 H2 O10",
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{
"id": "mp-780217",
"created_at": "2022-09-04T14:46:23.201579Z",
"structure_string": "Li14 Cu2 O8\n1.0\n6.686738 0.000000 0.000000\n0.000000 6.686738 0.000000\n0.000000 0.000000 4.731030\nLi Cu O\n14 2 8\ndirect\n0.751331 0.751331 0.000000 Li\n0.248669 0.751331 0.000000 Li\n0.500000 0.000000 0.509793 Li\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.009793 Li\n0.751331 0.248669 0.000000 Li\n0.248669 0.248669 0.000000 Li\n0.251331 0.251331 0.500000 Li\n0.748669 0.251331 0.500000 Li\n0.000000 0.500000 0.490207 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.500000 0.990207 Li\n0.251331 0.748669 0.500000 Li\n0.748669 0.748669 0.500000 Li\n0.000000 0.000000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.500000 0.758554 0.262291 O\n0.741446 0.000000 0.762291 O\n0.258554 0.000000 0.762291 O\n0.500000 0.241446 0.262291 O\n0.000000 0.258554 0.237709 O\n0.241446 0.500000 0.737709 O\n0.758554 0.500000 0.737709 O\n0.000000 0.741446 0.237709 O\n",
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{
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"structure_string": "Cs6 Ni2 Cl10\n1.0\n-4.634035 4.634035 7.544246\n4.634035 -4.634035 7.544246\n4.634035 4.634035 -7.544246\nCs Ni Cl\n6 2 10\ndirect\n0.750000 0.750000 0.000000 Cs\n0.250000 0.250000 0.000000 Cs\n0.167642 0.667642 0.835284 Cs\n0.832358 0.332358 0.164716 Cs\n0.667642 0.832358 0.500000 Cs\n0.332358 0.167642 0.500000 Cs\n0.750000 0.250000 0.500000 Ni\n0.250000 0.750000 0.500000 Ni\n0.000000 0.000000 0.000000 Cl\n0.500000 0.500000 0.000000 Cl\n0.476745 0.976745 0.763266 Cl\n0.213479 0.713479 0.236734 Cl\n0.976745 0.213479 0.500000 Cl\n0.713479 0.476745 0.500000 Cl\n0.523255 0.023255 0.236734 Cl\n0.786521 0.286521 0.763266 Cl\n0.023255 0.786521 0.500000 Cl\n0.286521 0.523255 0.500000 Cl\n",
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{
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{
"id": "mp-1229043",
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"structure_string": "Ba8 Zn4 Cu2 Ge40\n1.0\n7.683661 -7.684174 0.000000\n7.683661 7.684174 0.000000\n0.000000 0.000000 10.872383\nBa Zn Cu Ge\n8 4 2 40\ndirect\n0.499490 0.999447 0.250000 Ba\n0.000553 0.500510 0.750000 Ba\n0.251766 0.998304 0.750000 Ba\n0.001696 0.748234 0.250000 Ba\n0.498351 0.501649 0.500000 Ba\n0.748288 0.998316 0.750000 Ba\n0.001684 0.251712 0.250000 Ba\n0.498351 0.501649 0.000000 Ba\n0.999830 0.000170 0.500000 Zn\n0.749774 0.499805 0.250000 Zn\n0.500195 0.250226 0.750000 Zn\n0.999830 0.000170 0.000000 Zn\n0.250046 0.499872 0.250000 Cu\n0.500128 0.749954 0.750000 Cu\n0.316985 0.816622 0.433792 Ge\n0.683716 0.183658 0.066252 Ge\n0.683716 0.183658 0.433748 Ge\n0.316985 0.816622 0.066208 Ge\n0.316828 0.183949 0.066447 Ge\n0.683526 0.816864 0.434010 Ge\n0.683526 0.816864 0.065990 Ge\n0.316828 0.183949 0.433553 Ge\n0.183378 0.683015 0.933792 Ge\n0.816342 0.316284 0.566252 Ge\n0.816342 0.316284 0.933748 Ge\n0.183378 0.683015 0.566208 Ge\n0.816051 0.683172 0.566447 Ge\n0.183136 0.316474 0.934010 Ge\n0.183136 0.316474 0.565990 Ge\n0.816051 0.683172 0.933553 Ge\n0.500016 0.878384 0.566273 Ge\n0.189274 0.000025 0.368459 Ge\n0.378247 0.683813 0.250000 Ge\n0.500007 0.116883 0.939701 Ge\n0.810802 0.000005 0.131946 Ge\n0.616632 0.310167 0.250000 Ge\n0.500007 0.116883 0.560299 Ge\n0.810802 0.000005 0.368054 Ge\n0.500016 0.878384 0.933727 Ge\n0.189274 0.000025 0.131541 Ge\n0.378625 0.316285 0.250000 Ge\n0.617082 0.689833 0.250000 Ge\n0.121616 0.499984 0.066273 Ge\n0.999975 0.810726 0.868459 Ge\n0.316187 0.621753 0.750000 Ge\n0.883117 0.499993 0.439701 Ge\n0.999995 0.189198 0.631946 Ge\n0.689833 0.383368 0.750000 Ge\n0.883117 0.499993 0.060299 Ge\n0.999995 0.189198 0.868054 Ge\n0.121616 0.499984 0.433727 Ge\n0.999975 0.810726 0.631541 Ge\n0.683715 0.621375 0.750000 Ge\n0.310167 0.382918 0.750000 Ge\n",
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"energy_per_atom": -4.161207157037037,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -224.70518648,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0035669,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:34.284000Z",
"spacegroup": 40
},
{
"id": "mp-23395",
"created_at": "2022-09-04T14:46:23.205605Z",
"structure_string": "Hg8 Cl4 O4\n1.0\n3.053156 6.154769 0.000000\n-3.053156 6.154769 0.000000\n0.000000 2.624701 9.392266\nHg Cl O\n8 4 4\ndirect\n0.244092 0.856689 0.603763 Hg\n0.143311 0.755908 0.896237 Hg\n0.755908 0.143311 0.396237 Hg\n0.856689 0.244092 0.103763 Hg\n0.594331 0.405669 0.750000 Hg\n0.405669 0.594331 0.250000 Hg\n0.000000 0.500000 0.500000 Hg\n0.500000 0.000000 0.000000 Hg\n0.109176 0.511085 0.140560 Cl\n0.488915 0.890824 0.359440 Cl\n0.890824 0.488915 0.859440 Cl\n0.511085 0.109176 0.640560 Cl\n0.095603 0.745033 0.439283 O\n0.254967 0.904397 0.060717 O\n0.904397 0.254967 0.560717 O\n0.745033 0.095603 0.939283 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Hg",
"Cl",
"O"
],
"chemical_system": "Cl-Hg-O",
"density": 8.517136248707686,
"density_atomic": 0.04532719564886762,
"volume": 352.98896768169504,
"volume_molar": 13.285932813164115,
"formula_full": "Hg8 Cl4 O4",
"formula_reduced": "Hg2ClO",
"formula_anonymous": "ABC2",
"energy": -41.29804753,
"energy_per_atom": -2.581127970625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -36.09404753,
"band_gap": 1.5862,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0048154,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:36.355000Z",
"spacegroup": 15
},
{
"id": "mp-7928",
"created_at": "2022-09-04T14:46:23.215793Z",
"structure_string": "K2 Pt1 S2\n1.0\n-1.828407 3.575924 4.786175\n1.828407 -3.575924 4.786175\n1.828407 3.575924 -4.786175\nK Pt S\n2 1 2\ndirect\n0.694315 0.194315 0.500000 K\n0.305685 0.805685 0.500000 K\n0.000000 0.000000 0.000000 Pt\n0.785207 0.500000 0.285207 S\n0.214793 0.500000 0.714793 S\n",
"nsites": 5,
"nelements": 3,
"elements": [
"K",
"Pt",
"S"
],
"chemical_system": "K-Pt-S",
"density": 4.476082669317864,
"density_atomic": 0.03994480300462403,
"volume": 125.17272896354496,
"volume_molar": 15.076155862635932,
"formula_full": "K2 Pt1 S2",
"formula_reduced": "K2PtS2",
"formula_anonymous": "AB2C2",
"energy": -22.23094187,
"energy_per_atom": -4.446188374,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -21.22494187,
"band_gap": 1.2355999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.47e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:35.491000Z",
"spacegroup": 71
}
]
}