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{
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{
"id": "mp-1234531",
"created_at": "2022-09-04T14:40:16.243620Z",
"structure_string": "Eu2 Mg1 Ag2 W4 O16\n1.0\n0.465347 -0.317689 -7.346761\n-4.116948 -5.513723 3.070751\n-4.909700 6.367887 3.545408\nEu Mg Ag W O\n2 1 2 4 16\ndirect\n0.029714 0.723864 0.352911 Eu\n0.970286 0.276136 0.647089 Eu\n0.000000 0.500000 0.000000 Mg\n0.506921 0.660155 0.765680 Ag\n0.493079 0.339845 0.234320 Ag\n0.991662 0.226802 0.254605 W\n0.008338 0.773198 0.745395 W\n0.481754 0.843384 0.136580 W\n0.518246 0.156616 0.863420 W\n0.785862 0.373200 0.105266 O\n0.214138 0.626800 0.894734 O\n0.271098 0.891938 0.679083 O\n0.728902 0.108062 0.320917 O\n0.637194 0.700276 0.206905 O\n0.362806 0.299724 0.793095 O\n0.282923 0.764967 0.222220 O\n0.717077 0.235033 0.777780 O\n0.863619 0.673733 0.870002 O\n0.136381 0.326267 0.129998 O\n0.111019 0.064557 0.344210 O\n0.888981 0.935443 0.655790 O\n0.679457 0.991274 0.018887 O\n0.320543 0.008726 0.981113 O\n0.848236 0.549880 0.541558 O\n0.151764 0.450120 0.458442 O\n",
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"volume_molar": 8.995705930379703,
"formula_full": "Eu2 Mg1 Ag2 W4 O16",
"formula_reduced": "Eu2MgAg2(WO4)4",
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"updated_at": "2021-11-28T01:34:52.907000Z",
"spacegroup": 2
},
{
"id": "mp-1193070",
"created_at": "2022-09-04T14:40:16.245485Z",
"structure_string": "Cu2 S4 N8 O12\n1.0\n10.014452 0.000000 0.000000\n0.000000 6.757671 0.000000\n0.000000 5.551823 8.020901\nCu S N O\n2 4 8 12\ndirect\n0.500000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.450702 0.226147 0.786515 S\n0.950702 0.773853 0.713485 S\n0.549298 0.773853 0.213485 S\n0.049298 0.226147 0.286515 S\n0.102363 0.213378 0.817520 N\n0.602363 0.786622 0.682480 N\n0.897637 0.786622 0.182480 N\n0.397637 0.213378 0.317520 N\n0.862791 0.214984 0.942521 N\n0.362791 0.785016 0.557479 N\n0.137209 0.785016 0.057479 N\n0.637209 0.214984 0.442521 N\n0.879860 0.905859 0.765345 O\n0.379860 0.094141 0.734655 O\n0.120140 0.094141 0.234655 O\n0.620140 0.905859 0.265345 O\n0.576202 0.337796 0.710755 O\n0.076202 0.662204 0.789245 O\n0.423798 0.662204 0.289245 O\n0.923798 0.337796 0.210755 O\n0.397583 0.237099 0.919065 O\n0.897583 0.762901 0.580935 O\n0.602417 0.762901 0.080935 O\n0.102417 0.237099 0.419065 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
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],
"chemical_system": "Cu-N-O-S",
"density": 1.711287302291345,
"density_atomic": 0.04789894616927297,
"volume": 542.8094369366089,
"volume_molar": 12.572595519571546,
"formula_full": "Cu2 S4 N8 O12",
"formula_reduced": "CuS2(N2O3)2",
"formula_anonymous": "AB2C4D6",
"energy": -139.98703532,
"energy_per_atom": -5.384116743076922,
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"updated_at": "2021-11-28T01:34:56.095000Z",
"spacegroup": 14
},
{
"id": "mp-1234060",
"created_at": "2022-09-04T14:40:16.245938Z",
"structure_string": "Ca1 P4 Br12 O4\n1.0\n6.915557 -0.545857 0.024149\n-0.863898 10.350894 -0.034100\n0.037611 -0.034981 10.881788\nCa P Br O\n1 4 12 4\ndirect\n0.626896 0.784365 0.242089 Ca\n0.372396 0.308454 0.244379 P\n0.628045 0.683684 0.746422 P\n0.900562 0.188072 0.745381 P\n0.106872 0.841597 0.247190 P\n0.815994 0.651152 0.587637 Br\n0.845254 0.027753 0.242819 Br\n0.319321 0.766814 0.418045 Br\n0.709089 0.147075 0.906591 Br\n0.207906 0.354647 0.406819 Br\n0.814502 0.652819 0.904925 Br\n0.391151 0.516336 0.746803 Br\n0.710742 0.142998 0.585061 Br\n0.087919 0.035971 0.746119 Br\n0.208322 0.358531 0.085176 Br\n0.316158 0.775390 0.070219 Br\n0.641804 0.461033 0.245455 Br\n0.562899 0.811862 0.746793 O\n0.012739 0.321858 0.744355 O\n0.422782 0.176206 0.241865 O\n0.934064 0.730884 0.246001 O\n",
"nsites": 21,
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"elements": [
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"P",
"Br",
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],
"chemical_system": "Br-Ca-O-P",
"density": 2.546875757260087,
"density_atomic": 0.02713898464028821,
"volume": 773.794608690894,
"volume_molar": 22.19000025174135,
"formula_full": "Ca1 P4 Br12 O4",
"formula_reduced": "CaP4(Br3O)4",
"formula_anonymous": "AB4C4D12",
"energy": -92.19106013,
"energy_per_atom": -4.3900504823809525,
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"energy_uncorrected": -83.03506013,
"band_gap": 1.9045,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:00.647000Z",
"spacegroup": 1
},
{
"id": "mp-733653",
"created_at": "2022-09-04T14:40:16.256823Z",
"structure_string": "Ca2 Al4 Si4 H8 O20\n1.0\n2.949670 -4.450627 0.000000\n2.949670 4.450627 0.000000\n0.000000 0.000000 13.266029\nCa Al Si H O\n2 4 4 8 20\ndirect\n0.664177 0.335823 0.250000 Ca\n0.335823 0.664177 0.750000 Ca\n0.500000 0.000000 0.500000 Al\n0.000000 0.500000 0.500000 Al\n0.500000 0.000000 0.000000 Al\n0.000000 0.500000 0.000000 Al\n0.018037 0.981963 0.367391 Si\n0.981963 0.018037 0.632609 Si\n0.018037 0.981963 0.132609 Si\n0.981963 0.018037 0.867391 Si\n0.337426 0.662574 0.312085 H\n0.662574 0.337426 0.687915 H\n0.337426 0.662574 0.187915 H\n0.662574 0.337426 0.812085 H\n0.465031 0.534969 0.436587 H\n0.534969 0.465031 0.563413 H\n0.465031 0.534969 0.063413 H\n0.534969 0.465031 0.936587 H\n0.951087 0.048913 0.250000 O\n0.048913 0.951087 0.750000 O\n0.347583 0.110636 0.384772 O\n0.110636 0.347583 0.615228 O\n0.347583 0.110636 0.115228 O\n0.110636 0.347583 0.884772 O\n0.652417 0.889364 0.615228 O\n0.889364 0.652417 0.384772 O\n0.652417 0.889364 0.884772 O\n0.889364 0.652417 0.115228 O\n0.860514 0.139486 0.434760 O\n0.139486 0.860514 0.565240 O\n0.860514 0.139486 0.065240 O\n0.139486 0.860514 0.934760 O\n0.356576 0.643424 0.447931 O\n0.643424 0.356576 0.552069 O\n0.356576 0.643424 0.052069 O\n0.643424 0.356576 0.947931 O\n0.398021 0.601979 0.250000 O\n0.601979 0.398021 0.750000 O\n",
"nsites": 38,
"nelements": 5,
"elements": [
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"Al",
"Si",
"H",
"O"
],
"chemical_system": "Al-Ca-H-O-Si",
"density": 2.996208299528248,
"density_atomic": 0.10909831151078893,
"volume": 348.30969859915854,
"volume_molar": 5.519921139571863,
"formula_full": "Ca2 Al4 Si4 H8 O20",
"formula_reduced": "CaAl2Si2(H2O5)2",
"formula_anonymous": "AB2C2D4E10",
"energy": -270.32802078000003,
"energy_per_atom": -7.1138952836842115,
"energy_above_hull": null,
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"energy_uncorrected": -256.58802078,
"band_gap": 5.1385000000000005,
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"total_magnetization": 2.27e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:51.252000Z",
"spacegroup": 63
},
{
"id": "mp-754068",
"created_at": "2022-09-04T14:40:16.257319Z",
"structure_string": "Mn1 Cu6 O8\n1.0\n0.000000 4.579162 4.579162\n4.579162 0.000000 4.579162\n4.579162 4.579162 0.000000\nMn Cu O\n1 6 8\ndirect\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.000000 Cu\n0.500000 0.500000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.577446 0.140851 0.140851 O\n0.140851 0.140851 0.140851 O\n0.140851 0.577446 0.140851 O\n0.140851 0.140851 0.577446 O\n0.859149 0.422554 0.859149 O\n0.859149 0.859149 0.422554 O\n0.859149 0.859149 0.859149 O\n0.422554 0.859149 0.859149 O\n",
"nsites": 15,
"nelements": 3,
"elements": [
"Mn",
"Cu",
"O"
],
"chemical_system": "Cu-Mn-O",
"density": 4.878668121131703,
"density_atomic": 0.07810938871694569,
"volume": 192.03837395728817,
"volume_molar": 7.709880795282051,
"formula_full": "Mn1 Cu6 O8",
"formula_reduced": "Mn(Cu3O4)2",
"formula_anonymous": "AB6C8",
"energy": -90.1242959,
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"energy_uncorrected": -82.9602959,
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"updated_at": "2021-11-28T01:34:52.750000Z",
"spacegroup": 225
},
{
"id": "mp-1094613",
"created_at": "2022-09-04T14:40:16.259817Z",
"structure_string": "Mg4 Ga2\n1.0\n1.511741 -7.844731 0.000000\n1.511741 7.844731 0.000000\n0.000000 0.000000 5.322921\nMg Ga\n4 2\ndirect\n0.619875 0.380125 0.250000 Mg\n0.940144 0.059856 0.250000 Mg\n0.059856 0.940144 0.750000 Mg\n0.380125 0.619875 0.750000 Mg\n0.276549 0.723451 0.250000 Ga\n0.723451 0.276549 0.750000 Ga\n",
"nsites": 6,
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"elements": [
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],
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"volume": 126.25118527326458,
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"formula_full": "Mg4 Ga2",
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"formula_anonymous": "AB2",
"energy": -12.76634115,
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"updated_at": "2021-11-28T01:34:53.290000Z",
"spacegroup": 63
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{
"id": "mp-1205706",
"created_at": "2022-09-04T14:40:16.260865Z",
"structure_string": "Ba2 Lu1 Bi1 O6\n1.0\n-4.311848 -4.311848 0.000000\n-4.311848 0.000000 -4.311848\n0.000000 -4.311848 -4.311848\nBa Lu Bi O\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ba\n0.500000 0.500000 0.500000 Lu\n0.000000 0.000000 0.000000 Bi\n0.752721 0.752721 0.247279 O\n0.247279 0.247279 0.752721 O\n0.752721 0.247279 0.752721 O\n0.247279 0.752721 0.247279 O\n0.247279 0.752721 0.752721 O\n0.752721 0.247279 0.247279 O\n",
"nsites": 10,
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],
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"volume": 160.3320421240117,
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"formula_full": "Ba2 Lu1 Bi1 O6",
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"formula_anonymous": "ABC2D6",
"energy": -70.56411537,
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"updated_at": "2021-11-28T01:34:58.487000Z",
"spacegroup": 225
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{
"id": "mp-1008557",
"created_at": "2022-09-04T14:40:16.267456Z",
"structure_string": "Al1 B1 N2\n1.0\n2.814396 0.000000 0.000000\n0.000000 2.814396 0.000000\n0.000000 0.000000 4.143204\nAl B N\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 B\n0.500000 0.000000 0.789951 N\n0.000000 0.500000 0.210049 N\n",
"nsites": 4,
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"elements": [
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],
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"density": 3.329718034442567,
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"volume": 32.81759318034103,
"volume_molar": 4.940804138410743,
"formula_full": "Al1 B1 N2",
"formula_reduced": "AlBN2",
"formula_anonymous": "ABC2",
"energy": -31.65093453,
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"band_gap": 3.0501000000000005,
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"spacegroup": 115
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{
"id": "mp-676591",
"created_at": "2022-09-04T14:40:16.267879Z",
"structure_string": "Li11 Nb12 O36\n1.0\n-5.265608 0.000000 0.000000\n2.632481 4.920617 0.000000\n-0.036425 -1.356594 -26.052521\nLi Nb O\n11 12 36\ndirect\n0.374703 0.751371 0.953204 Li\n0.708855 0.417512 0.786401 Li\n0.973692 0.946494 0.878691 Li\n0.042832 0.083924 0.619604 Li\n0.306145 0.613136 0.711700 Li\n0.375595 0.748772 0.452884 Li\n0.638206 0.279714 0.544947 Li\n0.971320 0.940949 0.379031 Li\n0.967970 0.935973 0.129158 Li\n0.303002 0.602616 0.211125 Li\n0.636610 0.272712 0.046050 Li\n0.010484 0.024640 0.998930 Nb\n0.346655 0.694924 0.831692 Nb\n0.678106 0.359733 0.914908 Nb\n0.680729 0.362382 0.664683 Nb\n0.013747 0.029140 0.748031 Nb\n0.012107 0.027085 0.497863 Nb\n0.347430 0.694689 0.581126 Nb\n0.350932 0.691541 0.331508 Nb\n0.680630 0.358295 0.414130 Nb\n0.683101 0.350737 0.166608 Nb\n0.002723 0.013546 0.253202 Nb\n0.342474 0.676016 0.081751 Nb\n0.617538 0.988620 0.876898 O\n0.782210 0.193944 0.979322 O\n0.248963 0.111412 0.938628 O\n0.077160 0.540015 0.895949 O\n0.543951 0.458420 0.855182 O\n0.950026 0.654756 0.710030 O\n0.710391 0.665931 0.957689 O\n0.114678 0.860546 0.812622 O\n0.581825 0.778392 0.771608 O\n0.412749 0.207465 0.729296 O\n0.877820 0.125398 0.688158 O\n0.282111 0.321498 0.543454 O\n0.042657 0.330807 0.790996 O\n0.447611 0.527073 0.646000 O\n0.915016 0.445089 0.604805 O\n0.746276 0.873907 0.562623 O\n0.212794 0.793980 0.521532 O\n0.619903 0.992842 0.376769 O\n0.376569 0.996648 0.624339 O\n0.780317 0.194953 0.479256 O\n0.248160 0.111556 0.438089 O\n0.077533 0.548383 0.394307 O\n0.535877 0.474416 0.359006 O\n0.957548 0.666342 0.207269 O\n0.714488 0.662753 0.458851 O\n0.119472 0.872294 0.312722 O\n0.579341 0.794088 0.269931 O\n0.387843 0.196759 0.222190 O\n0.870483 0.128177 0.188997 O\n0.290199 0.330937 0.041791 O\n0.074097 0.338982 0.290534 O\n0.470270 0.549566 0.145016 O\n0.918936 0.463440 0.104423 O\n0.746079 0.874672 0.062025 O\n0.214466 0.797914 0.022381 O\n0.382328 0.003589 0.123118 O\n",
"nsites": 59,
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"elements": [
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"density": 4.347288105376628,
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"volume": 675.0218674669882,
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"formula_full": "Li11 Nb12 O36",
"formula_reduced": "Li11Nb12O36",
"formula_anonymous": "A11B12C36",
"energy": -488.3071877100001,
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"updated_at": "2021-11-28T01:34:52.103000Z",
"spacegroup": 1
},
{
"id": "mp-861900",
"created_at": "2022-09-04T14:40:16.268641Z",
"structure_string": "Li1 Ga1 Au2\n1.0\n0.000000 3.182842 3.182842\n3.182842 0.000000 3.182842\n3.182842 3.182842 0.000000\nLi Ga Au\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Ga\n0.750000 0.750000 0.750000 Au\n0.250000 0.250000 0.250000 Au\n",
"nsites": 4,
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"elements": [
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