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{
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"results": [
{
"id": "mp-1222226",
"created_at": "2022-09-04T14:48:18.510594Z",
"structure_string": "Pr12 Cd72\n1.0\n-7.903838 7.974023 8.135388\n7.903838 -7.974023 8.135388\n7.903838 7.974023 -8.135388\nPr Cd\n12 72\ndirect\n0.804015 0.506087 0.702072 Pr\n0.195985 0.493913 0.297928 Pr\n0.195985 0.898058 0.702072 Pr\n0.804015 0.101942 0.297928 Pr\n0.110492 0.301309 0.809183 Pr\n0.889508 0.698691 0.190817 Pr\n0.492126 0.301309 0.190817 Pr\n0.507874 0.698691 0.809183 Pr\n0.297216 0.188332 0.485548 Pr\n0.702784 0.811668 0.514452 Pr\n0.297216 0.811668 0.108884 Pr\n0.702784 0.188332 0.891116 Pr\n0.998178 0.677014 0.999633 Cd\n0.322619 0.322986 0.321165 Cd\n0.001822 0.001455 0.678835 Cd\n0.677381 0.998545 0.000367 Cd\n0.001822 0.322986 0.000367 Cd\n0.677381 0.677014 0.678835 Cd\n0.998178 0.998545 0.321165 Cd\n0.322619 0.001455 0.999633 Cd\n0.743530 0.647454 0.903925 Cd\n0.256470 0.352546 0.096075 Cd\n0.256470 0.160395 0.903925 Cd\n0.743530 0.839605 0.096075 Cd\n0.854554 0.090261 0.764293 Cd\n0.145446 0.909739 0.235707 Cd\n0.325967 0.090261 0.235707 Cd\n0.674033 0.909739 0.764293 Cd\n0.094499 0.242190 0.336689 Cd\n0.905501 0.757810 0.663311 Cd\n0.094499 0.757810 0.852309 Cd\n0.905501 0.242190 0.147691 Cd\n0.596363 0.242614 0.646251 Cd\n0.403637 0.757386 0.353749 Cd\n0.403637 0.049888 0.646251 Cd\n0.596363 0.950112 0.353749 Cd\n0.948411 0.352795 0.595616 Cd\n0.051589 0.647205 0.404384 Cd\n0.757179 0.352795 0.404384 Cd\n0.242821 0.647205 0.595616 Cd\n0.350013 0.403699 0.753712 Cd\n0.649987 0.596301 0.246288 Cd\n0.350013 0.596301 0.946314 Cd\n0.649987 0.403699 0.053686 Cd\n0.591873 0.591873 0.000000 Cd\n0.408127 0.408127 0.000000 Cd\n0.595736 0.000000 0.595736 Cd\n0.404264 0.000000 0.404264 Cd\n0.000000 0.404671 0.404671 Cd\n0.000000 0.595329 0.595329 Cd\n0.772492 0.452492 0.914658 Cd\n0.462166 0.547508 0.320000 Cd\n0.227508 0.142166 0.680000 Cd\n0.537834 0.857834 0.085342 Cd\n0.860149 0.089702 0.548520 Cd\n0.139851 0.688371 0.229553 Cd\n0.541182 0.311629 0.451480 Cd\n0.458818 0.910298 0.770447 Cd\n0.315674 0.455913 0.540519 Cd\n0.915394 0.775155 0.459481 Cd\n0.084606 0.544087 0.859761 Cd\n0.684326 0.224845 0.140239 Cd\n0.227508 0.547508 0.085342 Cd\n0.537834 0.452492 0.680000 Cd\n0.772492 0.857834 0.320000 Cd\n0.462166 0.142166 0.914658 Cd\n0.139851 0.910298 0.451480 Cd\n0.860149 0.311629 0.770447 Cd\n0.458818 0.688371 0.548520 Cd\n0.541182 0.089702 0.229553 Cd\n0.684326 0.544087 0.459481 Cd\n0.084606 0.224845 0.540519 Cd\n0.915394 0.455913 0.140239 Cd\n0.315674 0.775155 0.859761 Cd\n0.500000 0.301961 0.801961 Cd\n0.500000 0.698039 0.198039 Cd\n0.698743 0.198743 0.500000 Cd\n0.301257 0.801257 0.500000 Cd\n0.193611 0.500000 0.693611 Cd\n0.806389 0.500000 0.306389 Cd\n0.915267 0.820999 0.905732 Cd\n0.084733 0.179001 0.094268 Cd\n0.084733 0.990465 0.905732 Cd\n0.915267 0.009535 0.094268 Cd\n",
"nsites": 84,
"nelements": 2,
"elements": [
"Pr",
"Cd"
],
"chemical_system": "Cd-Pr",
"density": 7.921970848518262,
"density_atomic": 0.040956752151625385,
"volume": 2050.9438758479882,
"volume_molar": 14.703657989543512,
"formula_full": "Pr12 Cd72",
"formula_reduced": "PrCd6",
"formula_anonymous": "AB6",
"energy": -141.44674384,
"energy_per_atom": -1.6838898076190478,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -141.44674384,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002247,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:55.003000Z",
"spacegroup": 71
},
{
"id": "mp-1245122",
"created_at": "2022-09-04T14:48:27.085477Z",
"structure_string": "Zn50 S50\n1.0\n12.730745 0.127760 0.158478\n0.142963 13.291043 -0.625080\n0.140836 -0.659159 13.926264\nZn S\n50 50\ndirect\n0.328141 0.708752 0.206978 Zn\n0.388513 0.409728 0.481451 Zn\n0.934369 0.912290 0.733378 Zn\n0.621943 0.158444 0.072305 Zn\n0.282255 0.015606 0.424177 Zn\n0.598980 0.949174 0.948368 Zn\n0.770053 0.176124 0.360548 Zn\n0.075090 0.172886 0.312345 Zn\n0.767928 0.464953 0.753362 Zn\n0.814308 0.924948 0.205595 Zn\n0.498677 0.238527 0.868620 Zn\n0.720134 0.667371 0.927030 Zn\n0.200013 0.392542 0.660695 Zn\n0.840552 0.974831 0.977019 Zn\n0.721105 0.765267 0.729441 Zn\n0.715230 0.449618 0.075275 Zn\n0.484286 0.564549 0.015096 Zn\n0.066920 0.098107 0.782391 Zn\n0.206635 0.159297 0.979403 Zn\n0.994198 0.668592 0.835157 Zn\n0.290399 0.928504 0.032024 Zn\n0.171365 0.880720 0.883952 Zn\n0.621517 0.295717 0.574002 Zn\n0.271562 0.823923 0.565947 Zn\n0.901309 0.774926 0.490081 Zn\n0.105718 0.848449 0.051374 Zn\n0.573647 0.416899 0.873043 Zn\n0.964920 0.170102 0.599925 Zn\n0.767218 0.174416 0.799431 Zn\n0.493544 0.336026 0.719824 Zn\n0.781374 0.507325 0.511286 Zn\n0.333890 0.140990 0.733686 Zn\n0.009123 0.118026 0.151891 Zn\n0.439676 0.153493 0.104293 Zn\n0.325494 0.648748 0.736372 Zn\n0.366465 0.740145 0.888696 Zn\n0.716199 0.011635 0.556619 Zn\n0.267060 0.598694 0.415733 Zn\n0.165567 0.586534 0.000047 Zn\n0.206934 0.030691 0.265129 Zn\n0.918963 0.629899 0.132888 Zn\n0.604761 0.904192 0.391102 Zn\n0.273760 0.389520 0.876812 Zn\n0.148866 0.778082 0.323299 Zn\n0.043621 0.599131 0.594199 Zn\n0.895608 0.381433 0.291975 Zn\n0.984198 0.378463 0.806845 Zn\n0.035786 0.368677 0.071646 Zn\n0.423366 0.217048 0.591201 Zn\n0.460090 0.693670 0.443465 Zn\n0.451295 0.863839 0.982339 S\n0.847419 0.222471 0.213256 S\n0.922698 0.603502 0.479508 S\n0.224478 0.044998 0.837325 S\n0.194335 0.613447 0.272094 S\n0.900551 0.054779 0.839541 S\n0.210604 0.860209 0.187379 S\n0.870623 0.766636 0.261528 S\n0.532048 0.972633 0.539150 S\n0.077824 0.251524 0.713662 S\n0.023936 0.693253 0.006318 S\n0.735439 0.840470 0.886846 S\n0.066059 0.801642 0.764594 S\n0.545431 0.406911 0.040899 S\n0.827231 0.627394 0.781780 S\n0.981244 0.480831 0.191185 S\n0.960855 0.955418 0.098205 S\n0.724850 0.290326 0.137295 S\n0.443298 0.730189 0.610452 S\n0.108127 0.434873 0.935943 S\n0.583962 0.739503 0.330800 S\n0.812551 0.348191 0.855119 S\n0.274127 0.088651 0.116242 S\n0.977288 0.841555 0.358357 S\n0.343968 0.269393 0.958141 S\n0.213854 -0.000468 0.590853 S\n0.505311 0.738890 0.199677 S\n0.640274 0.302556 0.398927 S\n0.434333 0.522888 0.387012 S\n0.061016 0.508742 0.722003 S\n0.751648 0.614306 0.077359 S\n0.623306 0.118122 0.890379 S\n0.599279 0.781468 0.611365 S\n0.047810 0.003000 0.602923 S\n0.905236 0.253704 0.473999 S\n0.024055 0.325638 0.400495 S\n0.814431 0.871103 0.612460 S\n0.701330 0.998562 0.092973 S\n0.272535 0.302314 0.522912 S\n0.215457 0.653310 0.576292 S\n0.564029 0.594296 0.868177 S\n0.311514 0.825646 0.404143 S\n0.765032 0.166314 0.628153 S\n0.324564 0.646337 0.034304 S\n0.725864 0.429613 0.365040 S\n0.749956 0.003259 0.366356 S\n0.454103 0.087861 0.465770 S\n0.667142 0.463832 0.623854 S\n0.344914 0.456993 0.747121 S\n0.035025 0.206060 0.018499 S\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.4429827470070293,
"density_atomic": 0.04254288680857062,
"volume": 2350.5692138375093,
"volume_molar": 14.15545867185202,
"formula_full": "Zn50 S50",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -336.15386031,
"energy_per_atom": -3.3615386031,
"energy_above_hull": null,
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"energy_uncorrected": -311.00386031,
"band_gap": 1.2726000000000002,
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"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:35.413000Z",
"spacegroup": 1
},
{
"id": "mp-1882",
"created_at": "2022-09-04T14:48:14.205074Z",
"structure_string": "Ca1 Cu5\n1.0\n2.552829 -4.421629 0.000000\n2.552829 4.421629 0.000000\n0.000000 0.000000 4.026157\nCa Cu\n1 5\ndirect\n0.000000 0.000000 0.000000 Ca\n0.333333 0.666667 0.000000 Cu\n0.666667 0.333333 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.500000 0.500000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Ca",
"Cu"
],
"chemical_system": "Ca-Cu",
"density": 6.536938773842889,
"density_atomic": 0.06601255217746028,
"volume": 90.89180469602681,
"volume_molar": 9.122720696831708,
"formula_full": "Ca1 Cu5",
"formula_reduced": "CaCu5",
"formula_anonymous": "AB5",
"energy": -23.23329411,
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"energy_uncorrected": -23.23329411,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:38:42.112000Z",
"spacegroup": 191
},
{
"id": "mp-1013546",
"created_at": "2022-09-04T14:48:18.985329Z",
"structure_string": "Ca3 Sb2\n1.0\n5.780000 0.000000 0.000000\n0.000000 5.780000 0.000000\n0.000000 0.000000 5.780000\nCa Sb\n3 2\ndirect\n0.000000 0.500000 0.500000 Ca\n0.500000 0.000000 0.500000 Ca\n0.500000 0.500000 0.000000 Ca\n0.000000 0.000000 0.000000 Sb\n0.500000 0.500000 0.500000 Sb\n",
"nsites": 5,
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"elements": [
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],
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"density": 3.128047648626174,
"density_atomic": 0.025893245504549356,
"volume": 193.10055200000002,
"volume_molar": 23.25757409955399,
"formula_full": "Ca3 Sb2",
"formula_reduced": "Ca3Sb2",
"formula_anonymous": "A2B3",
"energy": -17.63661801,
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"energy_uncorrected": -17.25261801,
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"updated_at": "2021-11-28T01:38:57.373000Z",
"spacegroup": 221
},
{
"id": "mp-1071848",
"created_at": "2022-09-04T14:48:27.057426Z",
"structure_string": "Pr4 Sb2\n1.0\n-2.308436 2.308436 8.972169\n2.308436 -2.308436 8.972169\n2.308436 2.308436 -8.972169\nPr Sb\n4 2\ndirect\n0.000000 0.500000 0.500000 Pr\n0.500000 0.000000 0.500000 Pr\n0.679836 0.679836 0.000000 Pr\n0.320164 0.320164 0.000000 Pr\n0.862024 0.862024 0.000000 Sb\n0.137976 0.137976 0.000000 Sb\n",
"nsites": 6,
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],
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"density": 7.008265685407553,
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"volume": 191.24633170234708,
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"formula_full": "Pr4 Sb2",
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"energy": -32.87105319,
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"total_magnetization": 3.58e-05,
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"updated_at": "2021-11-28T01:39:20.164000Z",
"spacegroup": 139
},
{
"id": "mp-1008471",
"created_at": "2022-09-04T14:48:24.632916Z",
"structure_string": "Cd2 Te2\n1.0\n2.973115 -3.518934 0.000000\n2.973115 3.518934 0.000000\n0.000000 0.000000 5.776506\nCd Te\n2 2\ndirect\n0.358202 0.641798 0.750000 Cd\n0.641798 0.358202 0.250000 Cd\n0.777482 0.222518 0.750000 Te\n0.222518 0.777482 0.250000 Te\n",
"nsites": 4,
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"elements": [
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"density": 6.594656599523121,
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"volume": 120.86986968890925,
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"formula_full": "Cd2 Te2",
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"updated_at": "2021-11-28T01:39:07.983000Z",
"spacegroup": 63
},
{
"id": "mp-1726",
"created_at": "2022-09-04T14:48:27.440544Z",
"structure_string": "K4 O12\n1.0\n-4.417323 4.417323 3.616615\n4.417323 -4.417323 3.616615\n4.417323 4.417323 -3.616615\nK O\n4 12\ndirect\n0.750000 0.250000 0.500000 K\n0.250000 0.750000 0.500000 K\n0.250000 0.250000 0.000000 K\n0.750000 0.750000 0.000000 K\n0.750677 0.566345 0.317022 O\n0.433655 0.750677 0.184332 O\n0.566345 0.249323 0.815668 O\n0.249323 0.433655 0.682978 O\n0.218505 0.281495 0.500000 O\n0.281495 0.781495 0.062989 O\n0.718505 0.218505 0.937011 O\n0.781495 0.718505 0.500000 O\n0.066345 0.250677 0.317022 O\n0.250677 0.933655 0.184332 O\n0.749323 0.066345 0.815668 O\n0.933655 0.749323 0.682978 O\n",
"nsites": 16,
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"elements": [
"K",
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],
"chemical_system": "K-O",
"density": 2.0494116857981606,
"density_atomic": 0.05668124735818544,
"volume": 282.280308668779,
"volume_molar": 10.624573453622723,
"formula_full": "K4 O12",
"formula_reduced": "KO3",
"formula_anonymous": "AB3",
"energy": -74.31789934,
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"updated_at": "2021-11-28T01:39:23.417000Z",
"spacegroup": 140
},
{
"id": "mp-1075127",
"created_at": "2022-09-04T14:48:17.907887Z",
"structure_string": "Mg6 Si8\n1.0\n1.437034 10.110652 0.000000\n-1.437034 10.110652 0.000000\n0.000000 0.019084 8.642644\nMg Si\n6 8\ndirect\n0.196105 0.196105 0.411952 Mg\n0.194890 0.194890 0.906257 Mg\n0.812310 0.812310 0.158002 Mg\n0.060544 0.060544 0.162819 Mg\n0.784999 0.784999 0.658227 Mg\n0.944876 0.944876 0.665509 Mg\n0.342182 0.342182 0.426307 Si\n0.449218 0.449218 0.308388 Si\n0.447697 0.447697 0.016880 Si\n0.342229 0.342229 0.889329 Si\n0.643494 0.643494 0.660434 Si\n0.674629 0.674629 0.159156 Si\n0.545805 0.545805 0.485180 Si\n0.545944 0.545944 0.844839 Si\n",
"nsites": 14,
"nelements": 2,
"elements": [
"Mg",
"Si"
],
"chemical_system": "Mg-Si",
"density": 2.4498014868723534,
"density_atomic": 0.05574490883027719,
"volume": 251.1440110634115,
"volume_molar": 10.80303275467758,
"formula_full": "Mg6 Si8",
"formula_reduced": "Mg3Si4",
"formula_anonymous": "A3B4",
"energy": -49.23029587,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:38:45.939000Z",
"spacegroup": 8
},
{
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{
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{
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{
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}