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{
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"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_theoretical&page=113",
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"results": [
{
"id": "mp-1193230",
"created_at": "2022-09-04T14:44:19.599152Z",
"structure_string": "Nd2 Ga8 Co18\n1.0\n-3.993344 3.993344 5.854945\n3.993344 -3.993344 5.854945\n3.993344 3.993344 -5.854945\nNd Ga Co\n2 8 18\ndirect\n0.750000 0.750000 0.000000 Nd\n0.250000 0.250000 0.000000 Nd\n0.053693 0.553693 0.859838 Ga\n0.693855 0.193855 0.140162 Ga\n0.553693 0.693855 0.500000 Ga\n0.193855 0.053693 0.500000 Ga\n0.946307 0.446307 0.140162 Ga\n0.306145 0.806145 0.859838 Ga\n0.446307 0.306145 0.500000 Ga\n0.806145 0.946307 0.500000 Ga\n0.061228 0.198116 0.259345 Co\n0.938772 0.801884 0.740655 Co\n0.561228 0.301884 0.863112 Co\n0.438772 0.698116 0.136888 Co\n0.801884 0.061228 0.863112 Co\n0.198116 0.938772 0.136888 Co\n0.698116 0.561228 0.259345 Co\n0.301884 0.438772 0.740655 Co\n0.439273 0.939273 0.726600 Co\n0.212673 0.712673 0.273400 Co\n0.939273 0.212673 0.500000 Co\n0.712673 0.439273 0.500000 Co\n0.560727 0.060727 0.273400 Co\n0.787327 0.287327 0.726600 Co\n0.060727 0.787327 0.500000 Co\n0.287327 0.560727 0.500000 Co\n0.000000 0.500000 0.500000 Co\n0.500000 0.000000 0.500000 Co\n",
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"elements": [
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"density": 8.479269746117078,
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"volume": 373.4704611055226,
"volume_molar": 8.03247030885558,
"formula_full": "Nd2 Ga8 Co18",
"formula_reduced": "NdGa4Co9",
"formula_anonymous": "AB4C9",
"energy": -168.18830863,
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"spacegroup": 140
},
{
"id": "mp-650029",
"created_at": "2022-09-04T14:44:21.921513Z",
"structure_string": "Fe6 W2 C28 S4 O28\n1.0\n7.424662 8.982296 0.000000\n-7.424662 8.982296 0.000000\n0.000000 1.199308 8.963993\nFe W C S O\n6 2 28 4 28\ndirect\n0.852489 0.852489 0.436860 Fe\n0.259840 0.029164 0.787933 Fe\n0.147511 0.147511 0.563140 Fe\n0.970836 0.740160 0.212067 Fe\n0.740160 0.970836 0.212067 Fe\n0.029164 0.259840 0.787933 Fe\n0.365795 0.365795 0.751985 W\n0.634205 0.634205 0.248015 W\n0.261631 0.871454 0.793723 C\n0.992211 0.585000 0.277237 C\n0.227536 0.227536 0.419073 C\n0.710082 0.518684 0.415599 C\n0.270583 0.030660 0.982833 C\n0.523270 0.523270 0.223899 C\n0.800720 0.987869 0.518359 C\n0.772464 0.772464 0.580927 C\n0.007789 0.415000 0.722763 C\n0.969340 0.729417 0.017167 C\n0.012131 0.199280 0.481641 C\n0.476730 0.476730 0.776101 C\n0.030660 0.270583 0.982833 C\n0.871454 0.261631 0.793723 C\n0.481316 0.289918 0.584401 C\n0.746466 0.549515 0.085203 C\n0.199280 0.012131 0.481641 C\n0.450485 0.253534 0.914797 C\n0.128546 0.738369 0.206277 C\n0.518684 0.710082 0.415599 C\n0.549515 0.746466 0.085203 C\n0.738369 0.128546 0.206277 C\n0.253534 0.450485 0.914797 C\n0.987869 0.800720 0.518359 C\n0.415000 0.007789 0.722763 C\n0.729417 0.969340 0.017167 C\n0.289918 0.481316 0.584401 C\n0.585000 0.992211 0.277237 C\n0.224963 0.224963 0.742046 S\n0.062805 0.062805 0.778115 S\n0.937195 0.937195 0.221885 S\n0.775037 0.775037 0.257954 S\n0.260612 0.772103 0.806275 O\n0.252895 0.546327 0.487037 O\n0.275248 0.035589 0.108977 O\n0.539952 0.539952 0.793879 O\n0.460048 0.460048 0.206121 O\n0.806542 0.498576 0.993258 O\n0.453673 0.747105 0.512963 O\n0.193458 0.501424 0.006742 O\n0.990248 0.512717 0.678944 O\n0.722439 0.722439 0.675524 O\n0.487283 0.009752 0.321056 O\n0.277561 0.277561 0.324476 O\n0.964411 0.724752 0.891023 O\n0.035589 0.275248 0.108977 O\n0.230660 0.927205 0.421028 O\n0.227897 0.739388 0.193725 O\n0.512717 0.990248 0.678944 O\n0.498576 0.806542 0.993258 O\n0.927205 0.230660 0.421028 O\n0.501424 0.193458 0.006742 O\n0.072795 0.769340 0.578972 O\n0.724752 0.964411 0.891023 O\n0.747105 0.453673 0.512963 O\n0.739388 0.227897 0.193725 O\n0.772103 0.260612 0.806275 O\n0.009752 0.487283 0.321056 O\n0.769340 0.072795 0.578972 O\n0.546327 0.252895 0.487037 O\n",
"nsites": 68,
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"elements": [
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"W",
"C",
"S",
"O"
],
"chemical_system": "C-Fe-O-S-W",
"density": 2.243390105701828,
"density_atomic": 0.056873945581516795,
"volume": 1195.6265615955263,
"volume_molar": 10.588575662239808,
"formula_full": "Fe6 W2 C28 S4 O28",
"formula_reduced": "Fe3WC14(SO7)2",
"formula_anonymous": "AB2C3D14E14",
"energy": -533.59764346,
"energy_per_atom": -7.847024168529411,
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"energy_uncorrected": -489.93764346,
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"is_magnetic": true,
"total_magnetization": 4.29e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:37.747000Z",
"spacegroup": 12
},
{
"id": "mp-1201227",
"created_at": "2022-09-04T14:44:21.924941Z",
"structure_string": "H48 Au2 C32 S4 N6 O8\n1.0\n10.707913 0.000000 0.000000\n-2.406938 10.887318 0.000000\n-1.040997 -4.706481 10.377566\nH Au C S N O\n48 2 32 4 6 8\ndirect\n0.973121 0.619529 0.312710 H\n0.026879 0.380471 0.687290 H\n0.859356 0.455705 0.241041 H\n0.140644 0.544295 0.758959 H\n0.993628 0.491208 0.364456 H\n0.006372 0.508792 0.635544 H\n0.089780 0.299305 0.054819 H\n0.910220 0.700695 0.945181 H\n0.044866 0.285010 0.197475 H\n0.955134 0.714990 0.802525 H\n0.922169 0.270169 0.071432 H\n0.077831 0.729831 0.928568 H\n0.510404 0.514944 0.133030 H\n0.489596 0.485056 0.866970 H\n0.644790 0.546928 0.254859 H\n0.355210 0.453072 0.745141 H\n0.522223 0.388398 0.190450 H\n0.477777 0.611602 0.809550 H\n0.436075 0.730419 0.447403 H\n0.563925 0.269581 0.552597 H\n0.600770 0.742857 0.422969 H\n0.399230 0.257143 0.577031 H\n0.477992 0.735004 0.300379 H\n0.522008 0.264996 0.699621 H\n0.327668 0.013492 0.591244 H\n0.672332 0.986508 0.408756 H\n0.457442 0.030203 0.713252 H\n0.542558 0.969797 0.286748 H\n0.352365 0.865810 0.607973 H\n0.647635 0.134190 0.392027 H\n0.063670 0.920193 0.746523 H\n0.936330 0.079807 0.253477 H\n0.107090 0.942100 0.607292 H\n0.892910 0.057900 0.392708 H\n0.129226 0.798323 0.632185 H\n0.870774 0.201677 0.367815 H\n0.196202 0.134618 0.884973 H\n0.803798 0.865382 0.115027 H\n0.365835 0.187089 0.880516 H\n0.634165 0.812911 0.119484 H\n0.242833 0.168519 0.752066 H\n0.757167 0.831481 0.247934 H\n0.311029 0.827773 0.794927 H\n0.688971 0.172227 0.205073 H\n0.411679 0.994704 0.895205 H\n0.588321 0.005296 0.104795 H\n0.248451 0.944009 0.918354 H\n0.751549 0.055991 0.081646 H\n0.236613 0.013036 0.253229 Au\n0.763387 0.986964 0.746771 Au\n0.163745 0.691003 0.183402 C\n0.836255 0.308997 0.816598 C\n0.123512 0.548937 0.149764 C\n0.876488 0.451063 0.850236 C\n0.331653 0.339136 0.328055 C\n0.668347 0.660864 0.671945 C\n0.382673 0.479686 0.358846 C\n0.617327 0.520314 0.641154 C\n0.257889 0.674257 0.095876 C\n0.742111 0.325743 0.904124 C\n0.214515 0.523554 0.056922 C\n0.785485 0.476446 0.943078 C\n0.249744 0.368102 0.427137 C\n0.750256 0.631898 0.572863 C\n0.301423 0.517060 0.459789 C\n0.698577 0.482940 0.540211 C\n0.962423 0.511561 0.281173 C\n0.037577 0.488439 0.718827 C\n0.023637 0.321244 0.122888 C\n0.976363 0.678756 0.877112 C\n0.540136 0.496785 0.218009 C\n0.459864 0.503215 0.781991 C\n0.497261 0.699542 0.375965 C\n0.502739 0.300458 0.624035 C\n0.358441 0.973003 0.659045 C\n0.641559 0.026997 0.340955 C\n0.131597 0.904804 0.679606 C\n0.868403 0.095196 0.320394 C\n0.268446 0.129708 0.822810 C\n0.731554 0.870292 0.177190 C\n0.312094 0.933295 0.847385 C\n0.687906 0.066705 0.152615 C\n0.121058 0.827833 0.282524 S\n0.878942 0.172167 0.717476 S\n0.353019 0.194408 0.219040 S\n0.646981 0.805592 0.780960 S\n0.040487 0.466484 0.183343 N\n0.959513 0.533516 0.816657 N\n0.467764 0.552911 0.318142 N\n0.532236 0.447089 0.681858 N\n0.267166 0.985061 0.752421 N\n0.732834 0.014939 0.247579 N\n0.338578 0.751821 0.067925 O\n0.661422 0.248179 0.932075 O\n0.241276 0.422957 0.981581 O\n0.758724 0.577043 0.018419 O\n0.172215 0.298975 0.465550 O\n0.827785 0.701025 0.534450 O\n0.283381 0.623233 0.535231 O\n0.716619 0.376767 0.464769 O\n",
"nsites": 100,
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"elements": [
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"C",
"S",
"N",
"O"
],
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"density_atomic": 0.08265683158463685,
"volume": 1209.8213551484191,
"volume_molar": 7.285714495157731,
"formula_full": "H48 Au2 C32 S4 N6 O8",
"formula_reduced": "H24AuC16S2N3O4",
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"energy": -597.90474016,
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"updated_at": "2021-11-28T01:36:33.385000Z",
"spacegroup": 2
},
{
"id": "mp-582161",
"created_at": "2022-09-04T14:44:25.791456Z",
"structure_string": "K6 Ta4 Ag6 Se16\n1.0\n3.087046 12.870839 0.000000\n-3.087046 12.870839 0.000000\n0.000000 7.241045 12.867159\nK Ta Ag Se\n6 4 6 16\ndirect\n0.226756 0.381494 0.607483 K\n0.773244 0.618506 0.392517 K\n0.381494 0.226756 0.107483 K\n0.000000 0.000000 0.500000 K\n0.618506 0.773244 0.892517 K\n0.000000 0.000000 0.000000 K\n0.177498 0.566432 0.281361 Ta\n0.566432 0.177498 0.781361 Ta\n0.433568 0.822502 0.218639 Ta\n0.822502 0.433568 0.718639 Ta\n0.307832 0.692168 0.250000 Ag\n0.065217 0.676790 0.790995 Ag\n0.692168 0.307832 0.750000 Ag\n0.676790 0.065217 0.290995 Ag\n0.323210 0.934783 0.709005 Ag\n0.934783 0.323210 0.209005 Ag\n0.732181 0.695863 0.102949 Se\n0.575677 0.517571 0.348698 Se\n0.193656 0.001955 0.109941 Se\n0.424323 0.482429 0.651302 Se\n0.001955 0.193656 0.609941 Se\n0.082332 0.235624 0.817889 Se\n0.695863 0.732181 0.602949 Se\n0.482429 0.424323 0.151302 Se\n0.517571 0.575677 0.848698 Se\n0.304137 0.267819 0.397051 Se\n0.764376 0.917668 0.682111 Se\n0.806344 0.998045 0.890059 Se\n0.267819 0.304137 0.897051 Se\n0.998045 0.806344 0.390059 Se\n0.917668 0.764376 0.182111 Se\n0.235624 0.082332 0.317889 Se\n",
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],
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"formula_full": "K6 Ta4 Ag6 Se16",
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"updated_at": "2021-11-28T01:36:43.033000Z",
"spacegroup": 15
},
{
"id": "mp-1079793",
"created_at": "2022-09-04T14:44:25.794280Z",
"structure_string": "Pu3 Al3 Co3\n1.0\n3.189239 -5.523923 0.000000\n3.189239 5.523923 0.000000\n0.000000 0.000000 4.051518\nPu Al Co\n3 3 3\ndirect\n0.428458 0.428458 0.500000 Pu\n0.571542 0.000000 0.500000 Pu\n0.000000 0.571542 0.500000 Pu\n0.762264 0.762264 0.000000 Al\n0.237736 0.000000 0.000000 Al\n0.000000 0.237736 0.000000 Al\n0.666667 0.333333 0.000000 Co\n0.333333 0.666667 0.000000 Co\n0.000000 0.000000 0.500000 Co\n",
"nsites": 9,
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],
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"volume": 142.7520819312134,
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"formula_full": "Pu3 Al3 Co3",
"formula_reduced": "PuAlCo",
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"updated_at": "2021-11-28T01:36:23.736000Z",
"spacegroup": 189
},
{
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