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{
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"results": [
{
"id": "mp-1179444",
"created_at": "2022-09-04T14:47:18.129839Z",
"structure_string": "Re4 C4 S4 N8 Cl12 O8\n1.0\n7.984612 0.000000 0.000000\n0.000000 11.601284 0.000000\n0.000000 0.000000 13.043783\nRe C S N Cl O\n4 4 4 8 12 8\ndirect\n0.823038 0.665517 0.259204 Re\n0.176962 0.334483 0.759204 Re\n0.823038 0.834483 0.759204 Re\n0.176962 0.165517 0.259204 Re\n0.658954 0.435237 0.016183 C\n0.341046 0.564763 0.516183 C\n0.658954 0.064763 0.516183 C\n0.341046 0.935237 0.016183 C\n0.486690 0.514703 0.062679 S\n0.513310 0.485297 0.562679 S\n0.486690 0.985297 0.562679 S\n0.513310 0.014703 0.062679 S\n0.700057 0.464717 0.922776 N\n0.299943 0.535283 0.422776 N\n0.700057 0.035283 0.422776 N\n0.299943 0.964717 0.922776 N\n0.713608 0.359538 0.082311 N\n0.286392 0.640462 0.582311 N\n0.713608 0.140462 0.582311 N\n0.286392 0.859538 0.082311 N\n0.000858 0.779970 0.356004 Cl\n0.999142 0.220030 0.856004 Cl\n0.000858 0.720030 0.856004 Cl\n0.999142 0.279970 0.356004 Cl\n0.615570 0.773619 0.336035 Cl\n0.384430 0.226381 0.836035 Cl\n0.615570 0.726381 0.836035 Cl\n0.384430 0.273619 0.336035 Cl\n0.069596 0.586317 0.198087 Cl\n0.930404 0.413683 0.698087 Cl\n0.069596 0.913683 0.698087 Cl\n0.930404 0.086317 0.198087 Cl\n0.743478 0.536132 0.300248 O\n0.256522 0.463868 0.800248 O\n0.743478 0.963868 0.800248 O\n0.256522 0.036132 0.300248 O\n0.753223 0.697317 0.138273 O\n0.246777 0.302683 0.638273 O\n0.753223 0.802683 0.638273 O\n0.246777 0.197317 0.138273 O\n",
"nsites": 40,
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"elements": [
"Re",
"C",
"S",
"N",
"Cl",
"O"
],
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"density_atomic": 0.033105225509111276,
"volume": 1208.2684647168808,
"volume_molar": 18.190906925985374,
"formula_full": "Re4 C4 S4 N8 Cl12 O8",
"formula_reduced": "ReCSN2Cl3O2",
"formula_anonymous": "ABCD2E2F3",
"energy": -244.98099229,
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"updated_at": "2021-11-28T01:38:00.432000Z",
"spacegroup": 29
},
{
"id": "mp-772558",
"created_at": "2022-09-04T14:47:20.258481Z",
"structure_string": "Na4 Li8 Mn4 P4 C4 O28\n1.0\n6.719402 0.000000 0.000000\n-0.028004 8.665707 0.000000\n-0.006314 -0.255821 10.127062\nNa Li Mn P C O\n4 8 4 4 4 28\ndirect\n0.239552 0.915062 0.376959 Na\n0.998243 0.751630 0.628610 Na\n0.501855 0.748861 0.125105 Na\n0.500383 0.249498 0.374431 Na\n0.254081 0.921493 0.871767 Li\n0.471154 0.726783 0.617293 Li\n0.027616 0.724653 0.111062 Li\n0.524105 0.264760 0.883245 Li\n0.974449 0.264882 0.883067 Li\n0.971770 0.274063 0.389012 Li\n0.743411 0.088084 0.630846 Li\n0.773810 0.090312 0.125256 Li\n0.753389 0.646163 0.886589 Mn\n0.745254 0.639051 0.389891 Mn\n0.243631 0.353455 0.615664 Mn\n0.250539 0.351043 0.106237 Mn\n0.256505 0.592865 0.851631 P\n0.237286 0.583346 0.353717 P\n0.742704 0.405830 0.649304 P\n0.760384 0.406720 0.140972 P\n0.749299 0.962260 0.866751 C\n0.761212 0.956633 0.364218 C\n0.259493 0.050838 0.643824 C\n0.240408 0.041753 0.128248 C\n0.282493 0.903732 0.662649 O\n0.216977 0.895898 0.149137 O\n0.747747 0.920358 0.988431 O\n0.756503 0.920660 0.488487 O\n0.753647 0.859013 0.771057 O\n0.743397 0.848723 0.273239 O\n0.072248 0.690074 0.896197 O\n0.439367 0.686538 0.901826 O\n0.058692 0.681114 0.404519 O\n0.427444 0.672799 0.401003 O\n0.263293 0.580733 0.697200 O\n0.729067 0.573392 0.597388 O\n0.233063 0.574012 0.199224 O\n0.771631 0.574393 0.090116 O\n0.250299 0.424857 0.902732 O\n0.755057 0.418227 0.803818 O\n0.230953 0.416487 0.405519 O\n0.768804 0.417710 0.295293 O\n0.561422 0.304869 0.607757 O\n0.925918 0.315937 0.594324 O\n0.568995 0.318876 0.095648 O\n0.933556 0.303782 0.087046 O\n0.240230 0.144074 0.745573 O\n0.253884 0.139226 0.228243 O\n0.254026 0.106051 0.526196 O\n0.251280 0.092330 0.009003 O\n0.746828 0.107685 0.836037 O\n0.782643 0.098410 0.328643 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Na",
"Li",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Mn-Na-O-P",
"density": 2.7798328773548526,
"density_atomic": 0.0881830771937046,
"volume": 589.6823024873108,
"volume_molar": 6.829134287037469,
"formula_full": "Na4 Li8 Mn4 P4 C4 O28",
"formula_reduced": "NaLi2MnPCO7",
"formula_anonymous": "ABCDE2F7",
"energy": -378.67647629,
"energy_per_atom": -7.282239928653846,
"energy_above_hull": null,
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"energy_uncorrected": -352.76847629,
"band_gap": 3.5568,
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"is_magnetic": true,
"total_magnetization": 20.0041697,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:02.347000Z",
"spacegroup": 1
},
{
"id": "mp-567146",
"created_at": "2022-09-04T14:47:20.456145Z",
"structure_string": "Si6 P2 H54 C18 Br2 N4\n1.0\n9.205100 0.000000 0.000000\n4.444472 8.676585 0.000000\n1.912699 2.401826 12.294976\nSi P H C Br N\n6 2 54 18 2 4\ndirect\n0.211006 0.016888 0.766398 Si\n0.116599 0.552049 0.205410 Si\n0.230239 0.727022 0.333624 Si\n0.788994 0.983112 0.233602 Si\n0.883401 0.447951 0.794590 Si\n0.769761 0.272978 0.666376 Si\n0.098735 0.918863 0.062453 P\n0.901265 0.081137 0.937547 P\n0.255673 0.404706 0.056746 H\n0.626300 0.508534 0.912339 H\n0.850779 0.618576 0.607107 H\n0.961233 0.033545 0.589195 H\n0.368500 0.752943 0.725582 H\n0.842004 0.186814 0.291026 H\n0.785893 0.754956 0.373797 H\n0.149221 0.381424 0.392893 H\n0.147885 0.134552 0.569277 H\n0.152042 0.017438 0.294204 H\n0.655616 0.652611 0.673507 H\n0.642242 0.938660 0.406653 H\n0.344384 0.347389 0.326493 H\n0.373700 0.491466 0.087661 H\n0.443660 0.741806 0.190485 H\n0.495123 0.925691 0.806803 H\n0.556340 0.258194 0.809515 H\n0.319764 0.600863 0.519622 H\n0.374826 0.103823 0.854583 H\n0.717079 0.530870 0.534962 H\n0.282921 0.469130 0.465038 H\n0.752453 0.082260 0.580416 H\n0.221696 0.273865 0.285985 H\n0.377746 0.924631 0.931008 H\n0.157996 0.813186 0.708974 H\n0.847958 0.982562 0.705796 H\n0.835642 0.575881 0.265795 H\n0.928060 0.458338 0.165156 H\n0.504877 0.074309 0.193197 H\n0.235189 0.745495 0.841047 H\n0.200382 0.607157 0.007235 H\n0.503458 0.456309 0.745610 H\n0.842186 0.665525 0.126077 H\n0.214107 0.245044 0.626203 H\n0.625174 0.896177 0.145417 H\n0.799618 0.392843 0.992765 H\n0.071940 0.541662 0.834844 H\n0.157814 0.334475 0.873923 H\n0.778304 0.726135 0.714015 H\n0.680236 0.399137 0.480378 H\n0.116266 0.630543 0.512248 H\n0.038767 0.966455 0.410805 H\n0.764811 0.254505 0.158953 H\n0.474823 0.330920 0.678308 H\n0.631500 0.247057 0.274418 H\n0.852115 0.865448 0.430723 H\n0.883734 0.369457 0.487752 H\n0.164358 0.424119 0.734205 H\n0.496542 0.543691 0.254390 H\n0.744327 0.595294 0.943254 H\n0.525177 0.669080 0.321692 H\n0.622254 0.075369 0.068992 H\n0.247547 0.917740 0.419584 H\n0.357758 0.061340 0.593347 H\n0.622096 0.007769 0.151656 C\n0.158147 0.926989 0.366202 C\n0.762822 0.407050 0.530680 C\n0.248691 0.511333 0.077199 C\n0.910654 0.566360 0.189291 C\n0.756340 0.185923 0.239991 C\n0.556735 0.335704 0.730811 C\n0.767653 0.874188 0.374199 C\n0.232347 0.125812 0.625801 C\n0.089346 0.433640 0.810709 C\n0.377904 0.992231 0.848344 C\n0.237178 0.592950 0.469320 C\n0.782047 0.625895 0.685890 C\n0.443265 0.664296 0.269189 C\n0.217953 0.374105 0.314110 C\n0.243660 0.814077 0.760009 C\n0.751309 0.488667 0.922801 C\n0.841853 0.073011 0.633798 C\n0.133563 0.137872 0.082127 Br\n0.866437 0.862128 0.917873 Br\n0.007100 0.126812 0.823931 N\n0.902535 0.275993 0.754640 N\n0.992900 0.873188 0.176069 N\n0.097465 0.724007 0.245360 N\n",
"nsites": 86,
"nelements": 6,
"elements": [
"Si",
"P",
"H",
"C",
"Br",
"N"
],
"chemical_system": "Br-C-H-N-P-Si",
"density": 1.2123074190449494,
"density_atomic": 0.08757767862168205,
"volume": 981.9853797621504,
"volume_molar": 6.876342071150844,
"formula_full": "Si6 P2 H54 C18 Br2 N4",
"formula_reduced": "Si3PH27C9BrN2",
"formula_anonymous": "ABC2D3E9F27",
"energy": -449.85738038,
"energy_per_atom": -5.230899771860465,
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"energy_uncorrected": -447.3453803800001,
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"updated_at": "2021-11-28T01:38:00.941000Z",
"spacegroup": 2
},
{
"id": "mp-773757",
"created_at": "2022-09-04T14:47:17.792018Z",
"structure_string": "Na2 Li5 Ti3 Fe1 P6 O24\n1.0\n4.304817 2.502572 7.507858\n-4.316064 2.509640 7.511477\n0.000247 -4.957315 7.491926\nNa Li Ti Fe P O\n2 5 3 1 6 24\ndirect\n0.021541 0.991510 0.973528 Na\n0.493215 0.504854 0.499276 Na\n0.343722 0.712947 0.102835 Li\n0.111720 0.343230 0.706653 Li\n0.898355 0.653196 0.283724 Li\n0.651405 0.285671 0.899403 Li\n0.711393 0.106492 0.340878 Li\n0.145991 0.145306 0.150218 Ti\n0.634562 0.661974 0.653064 Ti\n0.853349 0.855813 0.849065 Ti\n0.344804 0.344494 0.347540 Fe\n0.039493 0.754854 0.454227 P\n0.548814 0.955608 0.244313 P\n0.239109 0.548729 0.959490 P\n0.751487 0.457464 0.039741 P\n0.456374 0.040310 0.758017 P\n0.953998 0.250330 0.547186 P\n0.995347 0.823368 0.600624 O\n0.124728 0.881587 0.247068 O\n0.109291 0.746283 0.871365 O\n0.394738 0.991647 0.190262 O\n0.464228 0.843793 0.798785 O\n0.185106 0.551439 0.489279 O\n0.525842 0.806193 0.446226 O\n0.211289 0.555458 0.143986 O\n0.189009 0.388914 0.001514 O\n0.753933 0.869828 0.114677 O\n0.132745 0.237879 0.545541 O\n0.447642 0.513061 0.818964 O\n0.546791 0.489165 0.184403 O\n0.851587 0.777309 0.458841 O\n0.249146 0.131339 0.879029 O\n0.814801 0.606492 0.998257 O\n0.771715 0.462181 0.852039 O\n0.493280 0.175718 0.550279 O\n0.805543 0.456142 0.515640 O\n0.549125 0.142201 0.216768 O\n0.601880 0.008693 0.821421 O\n0.879290 0.251205 0.124189 O\n0.864996 0.123735 0.752106 O\n0.990615 0.192288 0.395482 O\n",
"nsites": 41,
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"elements": [
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"Ti",
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],
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"density": 2.9233556459037655,
"density_atomic": 0.0849216812675498,
"volume": 482.7977895400769,
"volume_molar": 7.0914054810419485,
"formula_full": "Na2 Li5 Ti3 Fe1 P6 O24",
"formula_reduced": "Na2Li5Ti3Fe(PO4)6",
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"energy": -308.55940395000005,
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"updated_at": "2021-11-28T01:38:01.958000Z",
"spacegroup": 1
},
{
"id": "mp-24761",
"created_at": "2022-09-04T14:47:22.180064Z",
"structure_string": "Rb4 Ga4 B4 P8 H4 O36\n1.0\n8.535716 0.000000 0.000000\n0.000000 9.467945 0.000000\n0.000000 2.222305 9.430322\nRb Ga B P H O\n4 4 4 8 4 36\ndirect\n0.892925 0.308233 0.062742 Rb\n0.392925 0.691767 0.437258 Rb\n0.107075 0.691767 0.937258 Rb\n0.607075 0.308233 0.562742 Rb\n0.843432 0.701898 0.566533 Ga\n0.156568 0.298102 0.433467 Ga\n0.656568 0.701898 0.066533 Ga\n0.343432 0.298102 0.933467 Ga\n0.550936 0.163650 0.196991 B\n0.050936 0.836350 0.303009 B\n0.449064 0.836350 0.803009 B\n0.949064 0.163650 0.696991 B\n0.436309 0.427546 0.207413 P\n0.063691 0.427546 0.707413 P\n0.563691 0.572454 0.792587 P\n0.936309 0.572454 0.292587 P\n0.234842 0.083623 0.220839 P\n0.265158 0.083623 0.720839 P\n0.765158 0.916377 0.779161 P\n0.734842 0.916377 0.279161 P\n0.565612 0.105966 0.001571 H\n0.065612 0.894034 0.498429 H\n0.434388 0.894034 0.998429 H\n0.934388 0.105966 0.501571 H\n0.338006 0.419239 0.076680 O\n0.838006 0.580761 0.423320 O\n0.661994 0.580761 0.923320 O\n0.161994 0.419239 0.576680 O\n0.129948 0.153944 0.314415 O\n0.629948 0.846056 0.185585 O\n0.158633 0.399916 0.846594 O\n0.870052 0.846056 0.685585 O\n0.956744 0.191182 0.538585 O\n0.456744 0.808818 0.961415 O\n0.043256 0.808818 0.461415 O\n0.543256 0.191182 0.038585 O\n0.929997 0.306942 0.729498 O\n0.429997 0.693058 0.770502 O\n0.070003 0.693058 0.270502 O\n0.570003 0.306942 0.229498 O\n0.305501 0.917061 0.750854 O\n0.805501 0.082939 0.749146 O\n0.694499 0.082939 0.249146 O\n0.194499 0.917061 0.250854 O\n0.287052 0.149587 0.562607 O\n0.787052 0.850413 0.937393 O\n0.712948 0.850413 0.437393 O\n0.212948 0.149587 0.062607 O\n0.015384 0.424939 0.303804 O\n0.515384 0.575061 0.196196 O\n0.984616 0.575061 0.696196 O\n0.484616 0.424939 0.803804 O\n0.088492 0.084171 0.765301 O\n0.588492 0.915829 0.734699 O\n0.911508 0.915829 0.234699 O\n0.411508 0.084171 0.265301 O\n0.341367 0.399916 0.346594 O\n0.841367 0.600084 0.153406 O\n0.658633 0.600084 0.653406 O\n0.370052 0.153944 0.814415 O\n",
"nsites": 60,
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"elements": [
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"Ga",
"B",
"P",
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],
"chemical_system": "B-Ga-H-O-P-Rb",
"density": 3.2504213772463997,
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"volume": 762.1179758027954,
"volume_molar": 7.649302876684513,
"formula_full": "Rb4 Ga4 B4 P8 H4 O36",
"formula_reduced": "RbGaBP2HO9",
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"energy": -430.91652571,
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"updated_at": "2021-11-28T01:38:01.834000Z",
"spacegroup": 14
},
{
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},
{
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{
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"structure_string": "Mg3 Ni3 B6 P6 H36 O48\n1.0\n6.426857 -7.558094 0.000000\n6.426857 7.558094 0.000000\n-2.461591 0.000000 9.610923\nMg Ni B P H O\n3 3 6 6 36 48\ndirect\n0.500000 0.999126 0.000874 Mg\n0.000874 0.500000 0.999126 Mg\n0.999126 0.000874 0.500000 Mg\n0.501059 0.498940 0.000000 Ni\n0.000000 0.501060 0.498941 Ni\n0.498940 0.000000 0.501060 Ni\n0.810502 0.189498 0.000000 B\n0.000000 0.810502 0.189498 B\n0.189498 0.000000 0.810502 B\n0.500000 0.690124 0.309876 B\n0.309876 0.500000 0.690124 B\n0.690124 0.309876 0.500000 B\n0.188819 0.811181 0.000000 P\n0.000000 0.188819 0.811181 P\n0.811181 0.000000 0.188819 P\n0.500000 0.309403 0.690597 P\n0.690597 0.500000 0.309403 P\n0.309403 0.690597 0.500000 P\n0.951520 0.277370 0.296452 H\n0.296452 0.951520 0.277370 H\n0.277370 0.296452 0.951520 H\n0.793167 0.771499 0.452857 H\n0.452857 0.793167 0.771499 H\n0.771499 0.452857 0.793167 H\n0.547143 0.228501 0.206833 H\n0.206833 0.547143 0.228501 H\n0.228501 0.206833 0.547143 H\n0.703548 0.722630 0.048480 H\n0.048480 0.703548 0.722630 H\n0.722630 0.048480 0.703548 H\n0.085014 0.779635 0.378532 H\n0.378532 0.085014 0.779635 H\n0.779635 0.378532 0.085014 H\n0.878331 0.277077 0.587712 H\n0.587712 0.878331 0.277077 H\n0.277077 0.587712 0.878331 H\n0.412288 0.722923 0.121669 H\n0.121669 0.412288 0.722923 H\n0.722923 0.121669 0.412288 H\n0.621468 0.220365 0.914986 H\n0.914986 0.621468 0.220365 H\n0.220365 0.914986 0.621468 H\n0.080244 0.383291 0.275884 H\n0.275884 0.080244 0.383291 H\n0.383291 0.275884 0.080244 H\n0.773359 0.876850 0.580787 H\n0.580787 0.773359 0.876850 H\n0.876850 0.580787 0.773359 H\n0.419213 0.123150 0.226641 H\n0.226641 0.419213 0.123150 H\n0.123150 0.226641 0.419213 H\n0.724116 0.616709 0.919756 H\n0.919756 0.724116 0.616709 H\n0.616709 0.919756 0.724116 H\n0.039197 0.852176 0.341296 O\n0.341296 0.039197 0.852176 O\n0.852176 0.341296 0.039197 O\n0.841133 0.350352 0.543969 O\n0.543969 0.841133 0.350352 O\n0.350352 0.543969 0.841133 O\n0.456031 0.649648 0.158867 O\n0.158867 0.456031 0.649648 O\n0.649648 0.158867 0.456031 O\n0.658704 0.147824 0.960803 O\n0.960803 0.658704 0.147824 O\n0.147824 0.960803 0.658704 O\n0.857174 0.048875 0.346444 O\n0.346444 0.857174 0.048875 O\n0.048875 0.346444 0.857174 O\n0.847287 0.556416 0.353022 O\n0.353022 0.847287 0.556416 O\n0.556416 0.353022 0.847287 O\n0.646978 0.443584 0.152713 O\n0.152713 0.646978 0.443584 O\n0.443584 0.152713 0.646978 O\n0.653556 0.951125 0.142826 O\n0.142826 0.653556 0.951125 O\n0.951125 0.142826 0.653556 O\n0.035739 0.342981 0.349001 O\n0.349001 0.035739 0.342981 O\n0.342981 0.349001 0.035739 O\n0.846035 0.836519 0.537244 O\n0.537244 0.846035 0.836519 O\n0.836519 0.537244 0.846035 O\n0.462756 0.163481 0.153965 O\n0.153965 0.462756 0.163481 O\n0.163481 0.153965 0.462756 O\n0.650999 0.657019 0.964261 O\n0.964261 0.650999 0.657019 O\n0.657019 0.964261 0.650999 O\n0.864749 0.127116 0.121761 O\n0.121761 0.864749 0.127116 O\n0.127116 0.121761 0.864749 O\n0.619164 0.624120 0.360194 O\n0.360194 0.619164 0.624120 O\n0.624120 0.360194 0.619164 O\n0.639806 0.375880 0.380836 O\n0.380836 0.639806 0.375880 O\n0.375880 0.380836 0.639806 O\n0.878239 0.872884 0.135251 O\n0.135251 0.878239 0.872884 O\n0.872884 0.135251 0.878239 O\n",
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"spacegroup": 155
}
]
}