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{
"id": "mp-1577282",
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"structure_string": "Fe4 H40 S8 N16 O32\n1.0\n4.461418 0.378705 6.188406\n-5.244598 5.220392 1.284831\n-9.774316 -13.319244 4.277668\nFe H S N O\n4 40 8 16 32\ndirect\n0.000133 0.499827 0.750101 Fe\n0.999958 0.000123 0.499947 Fe\n0.999741 0.499693 0.249902 Fe\n0.000180 0.000204 0.000035 Fe\n0.626546 0.421074 0.685986 H\n0.626456 0.921051 0.435896 H\n0.626008 0.421238 0.185862 H\n0.626587 0.921334 0.936011 H\n0.373505 0.078828 0.563984 H\n0.373524 0.578575 0.313973 H\n0.374096 0.078650 0.064096 H\n0.373571 0.579027 0.814127 H\n0.751543 0.001481 0.822212 H\n0.751338 0.501437 0.572222 H\n0.750816 0.001462 0.322082 H\n0.751035 0.501372 0.072047 H\n0.248390 0.498552 0.427770 H\n0.248955 0.998649 0.177926 H\n0.249221 0.498536 0.927930 H\n0.248703 0.998643 0.677777 H\n0.572343 0.586919 0.588151 H\n0.571936 0.087063 0.338109 H\n0.572307 0.587247 0.088077 H\n0.572529 0.087014 0.838112 H\n0.427670 0.913089 0.661862 H\n0.427437 0.413035 0.411909 H\n0.427712 0.912777 0.161920 H\n0.428088 0.412929 0.911898 H\n0.704252 0.639043 0.728350 H\n0.703948 0.139041 0.478245 H\n0.704351 0.639173 0.228226 H\n0.704494 0.139364 0.978307 H\n0.295710 0.860830 0.521661 H\n0.295475 0.360536 0.271707 H\n0.295612 0.860723 0.021765 H\n0.296143 0.361040 0.771761 H\n0.792424 0.726272 0.613118 H\n0.792083 0.226320 0.362999 H\n0.792558 0.726215 0.113046 H\n0.792670 0.226322 0.863110 H\n0.207569 0.773770 0.636917 H\n0.207316 0.273692 0.386896 H\n0.207481 0.773792 0.136949 H\n0.207919 0.273685 0.886991 H\n0.781861 0.071333 0.655455 S\n0.781504 0.571327 0.405339 S\n0.781516 0.070939 0.155432 S\n0.781889 0.571429 0.905622 S\n0.218135 0.428644 0.594548 S\n0.218090 0.928572 0.344387 S\n0.218520 0.429032 0.094553 S\n0.218389 0.928744 0.844671 S\n0.732069 0.537891 0.690625 N\n0.731860 0.037962 0.440513 N\n0.731831 0.537824 0.190483 N\n0.732182 0.038097 0.940602 N\n0.267954 0.962051 0.559376 N\n0.267836 0.461882 0.309386 N\n0.268196 0.962136 0.059498 N\n0.268194 0.462085 0.809501 N\n0.711219 0.591254 0.611057 N\n0.710840 0.091319 0.360955 N\n0.711143 0.591259 0.110938 N\n0.711408 0.091330 0.861026 N\n0.288794 0.908765 0.638956 N\n0.288555 0.408695 0.388976 N\n0.288876 0.908750 0.139052 N\n0.289195 0.408693 0.889048 N\n0.889264 0.964521 0.611237 O\n0.888557 0.464389 0.360990 O\n0.889312 0.964380 0.111280 O\n0.890044 0.465156 0.861671 O\n0.110702 0.535410 0.638770 O\n0.109998 0.034920 0.388345 O\n0.110798 0.535634 0.138712 O\n0.111125 0.035804 0.888902 O\n0.913736 0.211147 0.720540 O\n0.913344 0.711360 0.470305 O\n0.912509 0.210860 0.220683 O\n0.912959 0.711511 0.970754 O\n0.086276 0.288856 0.529454 O\n0.086911 0.788520 0.279272 O\n0.087495 0.289132 0.029314 O\n0.086626 0.788585 0.779735 O\n0.673164 0.161776 0.599485 O\n0.672818 0.661741 0.349405 O\n0.672825 0.161204 0.099392 O\n0.673050 0.661488 0.849512 O\n0.326861 0.338169 0.650506 O\n0.326940 0.838546 0.400517 O\n0.327194 0.338772 0.150594 O\n0.327117 0.838493 0.900672 O\n0.658953 0.936072 0.693984 O\n0.658718 0.436150 0.443951 O\n0.658582 0.935470 0.193847 O\n0.659034 0.435775 0.944003 O\n0.341042 0.563921 0.556021 O\n0.340995 0.064194 0.306000 O\n0.341456 0.564528 0.056140 O\n0.341210 0.063861 0.806034 O\n",
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"volume": 927.7702771377662,
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"formula_full": "Fe4 H40 S8 N16 O32",
"formula_reduced": "FeH10S2(NO2)4",
"formula_anonymous": "AB2C4D8E10",
"energy": -602.1776754,
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"updated_at": "2021-11-28T01:36:06.175000Z",
"spacegroup": 2
},
{
"id": "mp-1094031",
"created_at": "2022-09-04T14:43:11.300221Z",
"structure_string": "V8 O16\n1.0\n5.210293 0.000000 0.000000\n0.000000 5.400002 0.000000\n0.000000 0.000000 9.191140\nV O\n8 16\ndirect\n0.141123 0.598426 0.871275 V\n0.858877 0.901574 0.371275 V\n0.358877 0.098426 0.128725 V\n0.641123 0.401574 0.628725 V\n0.858877 0.401574 0.128725 V\n0.141123 0.098426 0.628725 V\n0.641123 0.901574 0.871275 V\n0.358877 0.598426 0.371275 V\n0.810340 0.641092 0.994273 O\n0.189660 0.858908 0.494273 O\n0.689660 0.141092 0.005727 O\n0.310340 0.358908 0.505727 O\n0.189660 0.358908 0.005727 O\n0.810340 0.141092 0.505727 O\n0.310340 0.858908 0.994273 O\n0.689660 0.641092 0.494273 O\n0.467276 0.619193 0.773389 O\n0.532724 0.880807 0.273389 O\n0.032724 0.119193 0.226611 O\n0.967276 0.380807 0.726611 O\n0.532724 0.380807 0.226611 O\n0.467276 0.119193 0.726611 O\n0.967276 0.880807 0.773389 O\n0.032724 0.619193 0.273389 O\n",
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"elements": [
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"formula_full": "V8 O16",
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{
"id": "mp-1370479",
"created_at": "2022-09-04T14:43:11.303334Z",
"structure_string": "Nb4 Ni4 O18\n1.0\n2.423284 -4.197252 0.000000\n2.423284 4.197252 0.000000\n0.000000 0.000000 14.218090\nNb Ni O\n4 4 18\ndirect\n0.000000 0.000000 0.658797 Nb\n0.000000 0.000000 0.158797 Nb\n0.000000 0.000000 0.841203 Nb\n0.000000 0.000000 0.341203 Nb\n0.333333 0.666667 0.000000 Ni\n0.333333 0.666667 0.500000 Ni\n0.666667 0.333333 0.000000 Ni\n0.666667 0.333333 0.500000 Ni\n0.644902 0.644902 0.574553 O\n0.000000 0.700028 0.750000 O\n0.644902 0.000000 0.425447 O\n0.355098 0.355098 0.425447 O\n0.000000 0.355098 0.574553 O\n0.700028 0.700028 0.250000 O\n0.000000 0.355098 0.925447 O\n0.355098 0.000000 0.574553 O\n0.355098 0.355098 0.074553 O\n0.000000 0.644902 0.425447 O\n0.644902 0.644902 0.925447 O\n0.644902 0.000000 0.074553 O\n0.700028 0.000000 0.750000 O\n0.299972 0.299972 0.750000 O\n0.299972 0.000000 0.250000 O\n0.000000 0.644902 0.074553 O\n0.000000 0.299972 0.250000 O\n0.355098 0.000000 0.925447 O\n",
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"volume": 289.2281862963424,
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"formula_full": "Nb4 Ni4 O18",
"formula_reduced": "Nb2Ni2O9",
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{
"id": "mp-1223912",
"created_at": "2022-09-04T14:43:11.313712Z",
"structure_string": "In1 Ga1 Ag2 Te2 Se2\n1.0\n6.305482 0.003801 0.000000\n0.003594 6.353336 0.000000\n3.154539 3.178569 6.066443\nIn Ga Ag Te Se\n1 1 2 2 2\ndirect\n0.509178 0.509178 0.981643 In\n0.240634 0.740634 0.518731 Ga\n0.745736 0.245736 0.508528 Ag\n0.004941 0.004941 0.990119 Ag\n0.125864 0.107316 0.261565 Te\n0.612571 0.631119 0.261565 Te\n0.367202 0.861912 0.738924 Se\n0.893874 0.399164 0.738924 Se\n",
"nsites": 8,
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],
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"formula_full": "In1 Ga1 Ag2 Te2 Se2",
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{
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"created_at": "2022-09-04T14:43:11.318401Z",
"structure_string": "Ca4 Mn4 O10\n1.0\n3.833601 0.000000 0.000000\n0.000000 5.480193 0.000000\n0.000000 0.000000 10.377212\nCa Mn O\n4 4 10\ndirect\n0.500000 0.695031 0.870843 Ca\n0.500000 0.304969 0.129157 Ca\n0.500000 0.195031 0.629157 Ca\n0.500000 0.804969 0.370843 Ca\n0.000000 0.720936 0.621125 Mn\n0.000000 0.279064 0.378875 Mn\n0.000000 0.779064 0.121125 Mn\n0.000000 0.220936 0.878875 Mn\n0.000000 0.000000 0.500000 O\n0.000000 0.581868 0.289929 O\n0.000000 0.081868 0.210071 O\n0.000000 0.918132 0.789929 O\n0.500000 0.790087 0.099669 O\n0.500000 0.209913 0.900331 O\n0.000000 0.418132 0.710071 O\n0.500000 0.709913 0.599669 O\n0.000000 0.500000 0.000000 O\n0.500000 0.290087 0.400331 O\n",
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"formula_full": "Ca4 Mn4 O10",
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{
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"structure_string": "La4 Mg2 Sn2 O12\n1.0\n4.628032 0.000000 -3.264916\n0.000000 5.826064 0.000000\n4.660190 0.000000 6.637332\nLa Mg Sn O\n4 2 2 12\ndirect\n0.010673 0.450313 0.250385 La\n0.989327 0.549687 0.749615 La\n0.489327 0.950313 0.249615 La\n0.510673 0.049687 0.750385 La\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.500000 Sn\n0.500000 0.500000 0.000000 Sn\n0.199654 0.697054 0.049279 O\n0.800346 0.302946 0.950721 O\n0.300346 0.197054 0.450721 O\n0.699654 0.802946 0.549279 O\n0.304960 0.200619 0.048782 O\n0.695040 0.799381 0.951218 O\n0.195040 0.700619 0.451218 O\n0.804960 0.299381 0.548782 O\n0.906602 0.031628 0.250746 O\n0.093398 0.968372 0.749254 O\n0.593398 0.531628 0.249254 O\n0.406602 0.468372 0.750746 O\n",
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{
"id": "mp-1520344",
"created_at": "2022-09-04T14:43:11.287280Z",
"structure_string": "K1 Ca1 Zr1 Nb1 O6\n1.0\n0.000000 -4.111118 -4.111118\n4.111118 -0.000000 -4.111118\n4.111118 -4.111118 -0.000000\nK Ca Zr Nb O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 Ca\n0.500000 0.500000 0.500000 Zr\n-0.000000 -0.000000 -0.000000 Nb\n0.755667 0.244333 0.244333 O\n0.244333 0.755667 0.755667 O\n0.755667 0.244333 0.755667 O\n0.244333 0.755667 0.244333 O\n0.755667 0.755667 0.244333 O\n0.244333 0.244333 0.755667 O\n",
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"formula_full": "K1 Ca1 Zr1 Nb1 O6",
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{
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{
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"volume_molar": 7.147367424155332,
"formula_full": "Ca2 Cu6 P6 O26",
"formula_reduced": "CaCu3P3O13",
"formula_anonymous": "AB3C3D13",
"energy": -272.48122435,
"energy_per_atom": -6.81203060875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -254.61922435,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.2851214,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:09.843000Z",
"spacegroup": 11
}
]
}