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{
"id": "mp-553964",
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"structure_string": "W4 O12\n1.0\n3.893131 0.000000 0.000000\n0.000000 7.675735 0.000000\n0.000000 0.000000 7.750434\nW O\n4 12\ndirect\n0.966603 0.750000 0.520171 W\n0.033397 0.750000 0.020171 W\n0.033397 0.250000 0.479829 W\n0.966603 0.250000 0.979829 W\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.000000 0.500000 0.500000 O\n0.000000 0.000000 0.000000 O\n0.997699 0.750000 0.759408 O\n0.002301 0.750000 0.259408 O\n0.002301 0.250000 0.240592 O\n0.997699 0.250000 0.740592 O\n0.492408 0.750000 0.512636 O\n0.507592 0.750000 0.012636 O\n0.507592 0.250000 0.487364 O\n0.492408 0.250000 0.987364 O\n",
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"formula_full": "W4 O12",
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"spacegroup": 57
},
{
"id": "mp-1210652",
"created_at": "2022-09-04T14:46:55.687446Z",
"structure_string": "Mg1 H6 Br2\n1.0\n-0.710962 0.000000 7.255370\n-3.152121 3.113155 0.847422\n-3.152121 -3.113155 0.847422\nMg H Br\n1 6 2\ndirect\n0.000000 0.000000 0.000000 Mg\n0.214640 0.901210 0.574281 H\n0.785360 0.098790 0.425719 H\n0.785360 0.425719 0.098790 H\n0.214640 0.574281 0.901210 H\n0.226071 0.727052 0.727052 H\n0.773929 0.272948 0.272948 H\n0.783954 0.770912 0.770912 Br\n0.216046 0.229088 0.229088 Br\n",
"nsites": 9,
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"elements": [
"Mg",
"H",
"Br"
],
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"density": 2.277566421419303,
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"volume": 138.64323282957508,
"volume_molar": 9.276989594679492,
"formula_full": "Mg1 H6 Br2",
"formula_reduced": "Mg(H3Br)2",
"formula_anonymous": "AB2C6",
"energy": -25.59956841,
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"updated_at": "2021-11-28T01:37:47.898000Z",
"spacegroup": 12
},
{
"id": "mp-1183035",
"created_at": "2022-09-04T14:46:59.212322Z",
"structure_string": "Al1 Mo4 S8\n1.0\n5.447680 5.314340 11.719348\n-2.671602 4.417360 5.646923\n-3.914650 -6.054217 -3.765682\nAl Mo S\n1 4 8\ndirect\n0.082455 0.728989 0.000000 Al\n0.885545 0.281217 0.000000 Mo\n0.160638 0.999826 0.000000 Mo\n0.631813 0.042839 0.497912 Mo\n0.133901 0.042839 0.502088 Mo\n0.288503 0.587160 0.000000 S\n0.769604 0.160094 0.000000 S\n0.250867 0.100957 0.447788 S\n0.803078 0.100957 0.552212 S\n0.292373 0.077348 0.000000 S\n0.742849 0.675030 0.000000 S\n0.249842 0.628373 0.433309 S\n0.816533 0.628373 0.566691 S\n",
"nsites": 13,
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"elements": [
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"Mo",
"S"
],
"chemical_system": "Al-Mo-S",
"density": 3.4964908150876255,
"density_atomic": 0.041023296319084246,
"volume": 316.89311114554033,
"volume_molar": 14.67980708609822,
"formula_full": "Al1 Mo4 S8",
"formula_reduced": "Al(MoS2)4",
"formula_anonymous": "AB4C8",
"energy": -87.20019359,
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"spacegroup": 8
},
{
"id": "mp-1199435",
"created_at": "2022-09-04T14:47:01.734755Z",
"structure_string": "H8 N8 O24\n1.0\n8.083698 0.000000 0.000000\n0.000000 8.690440 0.000000\n-4.402441 0.000000 7.203498\nH N O\n8 8 24\ndirect\n0.030234 0.551089 0.751681 H\n0.030234 0.948911 0.251681 H\n0.969766 0.448911 0.248319 H\n0.969766 0.051089 0.748319 H\n0.487822 0.792167 0.695995 H\n0.487822 0.707833 0.195995 H\n0.512178 0.207833 0.304005 H\n0.512178 0.292167 0.804005 H\n0.012836 0.770587 0.731863 N\n0.012836 0.729413 0.231863 N\n0.987164 0.229413 0.268137 N\n0.987164 0.270587 0.768137 N\n0.482314 0.573479 0.720869 N\n0.482314 0.926521 0.220869 N\n0.517686 0.426521 0.279131 N\n0.517686 0.073479 0.779131 N\n0.891946 0.763902 0.776816 O\n0.891946 0.736098 0.276816 O\n0.108054 0.236098 0.223184 O\n0.108054 0.263902 0.723184 O\n0.075951 0.886698 0.696802 O\n0.075951 0.613302 0.196802 O\n0.924049 0.113302 0.303198 O\n0.924049 0.386698 0.803198 O\n0.092797 0.634594 0.717606 O\n0.092797 0.865406 0.217606 O\n0.907203 0.365406 0.282394 O\n0.907203 0.134594 0.782394 O\n0.599657 0.587872 0.886774 O\n0.599657 0.912128 0.386774 O\n0.400343 0.412128 0.113226 O\n0.400343 0.087872 0.613226 O\n0.407348 0.453247 0.635898 O\n0.407348 0.046753 0.135898 O\n0.592652 0.546753 0.364102 O\n0.592652 0.953247 0.864102 O\n0.421648 0.703164 0.609307 O\n0.421648 0.796836 0.109307 O\n0.578352 0.296836 0.390693 O\n0.578352 0.203164 0.890693 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"H",
"N",
"O"
],
"chemical_system": "H-N-O",
"density": 1.6541422425272785,
"density_atomic": 0.07904323487882631,
"volume": 506.05216324104407,
"volume_molar": 7.618793397350163,
"formula_full": "H8 N8 O24",
"formula_reduced": "HNO3",
"formula_anonymous": "ABC3",
"energy": -248.06915445,
"energy_per_atom": -6.20172886125,
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"updated_at": "2021-11-28T01:37:47.907000Z",
"spacegroup": 14
},
{
"id": "mp-1095828",
"created_at": "2022-09-04T14:46:55.547071Z",
"structure_string": "Zr1 Ga1 Ir2\n1.0\n-4.678889 5.622124 8.000842\n4.678889 -5.622124 8.000842\n4.678889 5.622124 -8.000842\nZr Ga Ir\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Zr\n0.000000 0.000000 0.000000 Ga\n0.000000 0.260411 0.260411 Ir\n0.000000 0.739589 0.739589 Ir\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Zr",
"Ga",
"Ir"
],
"chemical_system": "Ga-Ir-Zr",
"density": 1.0757472724649255,
"density_atomic": 0.0047513950791894955,
"volume": 841.8580087182163,
"volume_molar": 126.74468571086014,
"formula_full": "Zr1 Ga1 Ir2",
"formula_reduced": "ZrGaIr2",
"formula_anonymous": "ABC2",
"energy": -20.11539642,
"energy_per_atom": -5.028849105,
"energy_above_hull": null,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:47.910000Z",
"spacegroup": 71
},
{
"id": "mp-581814",
"created_at": "2022-09-04T14:46:38.095266Z",
"structure_string": "Ca42 Mn8 Bi36\n1.0\n8.802649 8.775869 0.000000\n-8.802649 8.775869 0.000000\n0.000000 0.764153 17.204493\nCa Mn Bi\n42 8 36\ndirect\n0.242010 0.480772 0.433387 Ca\n0.232090 0.407568 0.655794 Ca\n0.089928 0.578866 0.240401 Ca\n0.939341 0.684770 0.882387 Ca\n0.251390 0.736408 0.579189 Ca\n0.256364 0.079305 0.840613 Ca\n0.592432 0.767910 0.844206 Ca\n0.736408 0.251390 0.079189 Ca\n0.407568 0.232090 0.155794 Ca\n0.486817 0.316469 0.564609 Ca\n0.920695 0.743636 0.659387 Ca\n0.428419 0.571581 0.250000 Ca\n0.422729 0.188740 0.378199 Ca\n0.578866 0.089928 0.740401 Ca\n0.266462 0.997909 0.062312 Ca\n0.421134 0.910072 0.259599 Ca\n0.002091 0.733538 0.437688 Ca\n0.811260 0.577271 0.121801 Ca\n0.004945 0.823261 0.073194 Ca\n0.577271 0.811260 0.621801 Ca\n0.513183 0.683531 0.435391 Ca\n0.263592 0.748610 0.920811 Ca\n0.188740 0.422729 0.878199 Ca\n0.060659 0.315230 0.117613 Ca\n0.315230 0.060659 0.617613 Ca\n0.997909 0.266462 0.562312 Ca\n0.571581 0.428419 0.750000 Ca\n0.519228 0.757990 0.066613 Ca\n0.176739 0.995055 0.426806 Ca\n0.757990 0.519228 0.566613 Ca\n0.748610 0.263592 0.420811 Ca\n0.995055 0.176739 0.926806 Ca\n0.683531 0.513183 0.935391 Ca\n0.079305 0.256364 0.340613 Ca\n0.684770 0.939341 0.382387 Ca\n0.823261 0.004945 0.573194 Ca\n0.480772 0.242010 0.933387 Ca\n0.743636 0.920695 0.159387 Ca\n0.733538 0.002091 0.937688 Ca\n0.316469 0.486817 0.064609 Ca\n0.910072 0.421134 0.759599 Ca\n0.767910 0.592432 0.344206 Ca\n0.360383 0.639617 0.750000 Mn\n0.639617 0.360383 0.250000 Mn\n0.998974 0.001026 0.750000 Mn\n0.841913 0.158087 0.750000 Mn\n0.153792 0.846208 0.750000 Mn\n0.846208 0.153792 0.250000 Mn\n0.001026 0.998974 0.250000 Mn\n0.158087 0.841913 0.250000 Mn\n0.242713 0.239316 0.000207 Bi\n0.080154 0.578637 0.036787 Bi\n0.079569 0.933557 0.599365 Bi\n0.745910 0.271845 0.625112 Bi\n0.920431 0.066443 0.400635 Bi\n0.578637 0.080154 0.536787 Bi\n0.239316 0.242713 0.500207 Bi\n0.919846 0.421363 0.963213 Bi\n0.220730 0.071628 0.245639 Bi\n0.779270 0.928372 0.754361 Bi\n0.040057 0.539546 0.579604 Bi\n0.728155 0.254090 0.874888 Bi\n0.071628 0.220730 0.745639 Bi\n0.610337 0.744430 0.253022 Bi\n0.255570 0.389663 0.246978 Bi\n0.539546 0.040057 0.079604 Bi\n0.254090 0.728155 0.374888 Bi\n0.760684 0.757287 0.499793 Bi\n0.460454 0.959943 0.920396 Bi\n0.447786 0.566515 0.604912 Bi\n0.382177 0.869778 0.741409 Bi\n0.928372 0.779270 0.254361 Bi\n0.933557 0.079569 0.099365 Bi\n0.959943 0.460454 0.420396 Bi\n0.433485 0.552214 0.895088 Bi\n0.757287 0.760684 0.999793 Bi\n0.389663 0.255570 0.746978 Bi\n0.421363 0.919846 0.463213 Bi\n0.566515 0.447786 0.104912 Bi\n0.130222 0.617823 0.758591 Bi\n0.869778 0.382177 0.241409 Bi\n0.552214 0.433485 0.395088 Bi\n0.744430 0.610337 0.753022 Bi\n0.271845 0.745910 0.125112 Bi\n0.617823 0.130222 0.258591 Bi\n0.066443 0.920431 0.900635 Bi\n",
"nsites": 86,
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"elements": [
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"Mn",
"Bi"
],
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"density": 6.02593343068327,
"density_atomic": 0.03235363338045947,
"volume": 2658.1249465459164,
"volume_molar": 18.613491378798823,
"formula_full": "Ca42 Mn8 Bi36",
"formula_reduced": "Ca21(Mn2Bi9)2",
"formula_anonymous": "A4B18C21",
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"updated_at": "2021-11-28T01:37:47.913000Z",
"spacegroup": 15
},
{
"id": "mp-1100425",
"created_at": "2022-09-04T14:46:41.004766Z",
"structure_string": "Li1 Cd1 Sb1\n1.0\n0.000000 3.234876 3.234876\n3.234876 0.000000 3.234876\n3.234876 3.234876 0.000000\nLi Cd Sb\n1 1 1\ndirect\n0.750000 0.750000 0.750000 Li\n0.500000 0.500000 0.500000 Cd\n0.000000 0.000000 0.000000 Sb\n",
"nsites": 3,
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"elements": [
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],
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"density": 5.913777951343183,
"density_atomic": 0.04431169322806046,
"volume": 67.70221992104433,
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"formula_full": "Li1 Cd1 Sb1",
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"energy": -7.80824363,
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"updated_at": "2021-11-28T01:37:47.915000Z",
"spacegroup": 216
},
{
"id": "mp-755970",
"created_at": "2022-09-04T14:47:03.460352Z",
"structure_string": "Li12 Mn4 Si4 B4 O28\n1.0\n0.233582 6.279293 5.073000\n0.233059 -6.279671 5.073494\n8.327524 0.000330 0.433484\nLi Mn Si B O\n12 4 4 4 28\ndirect\n0.504159 0.254124 0.104026 Li\n0.004190 0.754248 0.103987 Li\n0.495845 0.745884 0.895970 Li\n0.995807 0.245759 0.896014 Li\n0.625341 0.625634 0.247700 Li\n0.125282 0.125538 0.247624 Li\n0.375629 0.875422 0.247703 Li\n0.875565 0.375269 0.247706 Li\n0.624376 0.124582 0.752295 Li\n0.124422 0.624728 0.752283 Li\n0.374654 0.374377 0.752289 Li\n0.874712 0.874473 0.752365 Li\n0.273043 0.523057 0.318972 Mn\n0.726938 0.476924 0.681025 Mn\n0.773028 0.023050 0.319222 Mn\n0.226986 0.976922 0.680788 Mn\n0.488283 0.238320 0.428364 Si\n0.988244 0.738165 0.428352 Si\n0.511715 0.761676 0.571637 Si\n0.011761 0.261833 0.571659 Si\n0.730455 0.980470 0.039954 B\n0.230427 0.480427 0.039719 B\n0.269559 0.019541 0.960049 B\n0.769564 0.519576 0.960266 B\n0.303794 0.053774 0.111532 O\n0.803831 0.553829 0.111777 O\n0.696211 0.946245 0.888487 O\n0.196167 0.446177 0.888212 O\n0.858301 0.108303 0.089768 O\n0.358262 0.608272 0.089497 O\n0.141710 0.891702 0.910244 O\n0.641732 0.391730 0.910501 O\n0.635794 0.885822 0.175496 O\n0.135795 0.385763 0.175249 O\n0.364220 0.114181 0.824524 O\n0.864191 0.614236 0.824733 O\n0.326758 0.076475 0.474279 O\n0.826717 0.576406 0.474500 O\n0.673250 0.923519 0.525726 O\n0.173283 0.423597 0.525493 O\n0.442055 0.692007 0.404127 O\n0.942038 0.192101 0.404198 O\n0.557932 0.307989 0.595874 O\n0.057981 0.807901 0.595803 O\n0.436822 0.382697 0.303561 O\n0.936759 0.882675 0.303727 O\n0.632793 0.186957 0.303628 O\n0.132703 0.686875 0.303489 O\n0.367212 0.813037 0.696380 O\n0.867286 0.313114 0.696513 O\n0.563160 0.617286 0.696430 O\n0.063255 0.117331 0.696281 O\n",
"nsites": 52,
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"elements": [
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"B",
"O"
],
"chemical_system": "B-Li-Mn-O-Si",
"density": 2.844175916287987,
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"volume": 529.3156893604167,
"volume_molar": 6.130026130393969,
"formula_full": "Li12 Mn4 Si4 B4 O28",
"formula_reduced": "Li3MnSiBO7",
"formula_anonymous": "ABCD3E7",
"energy": -379.11468682,
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},
{
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