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"results": [
{
"id": "mp-647363",
"created_at": "2022-09-04T14:46:55.915235Z",
"structure_string": "La21 Fe8 Bi7 C12\n1.0\n0.000000 8.247647 8.247647\n8.247647 0.000000 8.247647\n8.247647 8.247647 0.000000\nLa Fe Bi C\n21 8 7 12\ndirect\n0.157860 0.842140 0.500000 La\n0.842140 0.500000 0.500000 La\n0.137419 0.587742 0.137419 La\n0.157860 0.500000 0.500000 La\n0.500000 0.842140 0.157860 La\n0.412258 0.862581 0.862581 La\n0.137419 0.137419 0.137419 La\n0.842140 0.500000 0.157860 La\n0.842140 0.157860 0.500000 La\n0.862581 0.862581 0.412258 La\n0.500000 0.842140 0.500000 La\n0.862581 0.862581 0.862581 La\n0.500000 0.500000 0.157860 La\n0.500000 0.157860 0.500000 La\n0.587742 0.137419 0.137419 La\n0.862581 0.412258 0.862581 La\n0.500000 0.500000 0.842140 La\n0.500000 0.157860 0.842140 La\n0.137419 0.137419 0.587742 La\n0.157860 0.500000 0.842140 La\n0.000000 0.000000 0.000000 La\n0.696359 0.696359 0.696359 Fe\n0.303641 0.303641 0.303641 Fe\n0.696359 0.910923 0.696359 Fe\n0.089077 0.303641 0.303641 Fe\n0.910923 0.696359 0.696359 Fe\n0.303641 0.303641 0.089077 Fe\n0.303641 0.089077 0.303641 Fe\n0.696359 0.696359 0.910923 Fe\n0.209080 0.209080 0.790920 Bi\n0.790920 0.209080 0.790920 Bi\n0.209080 0.790920 0.790920 Bi\n0.790920 0.209080 0.209080 Bi\n0.500000 0.500000 0.500000 Bi\n0.209080 0.790920 0.209080 Bi\n0.790920 0.790920 0.209080 Bi\n0.608608 0.608608 0.891392 C\n0.891392 0.608608 0.891392 C\n0.391392 0.108608 0.108608 C\n0.608608 0.891392 0.891392 C\n0.108608 0.108608 0.391392 C\n0.108608 0.391392 0.391392 C\n0.391392 0.391392 0.108608 C\n0.391392 0.108608 0.391392 C\n0.891392 0.608608 0.608608 C\n0.108608 0.391392 0.108608 C\n0.891392 0.891392 0.608608 C\n0.608608 0.891392 0.608608 C\n",
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"elements": [
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"C"
],
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"density": 7.356178051761291,
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"volume_molar": 14.077640004615061,
"formula_full": "La21 Fe8 Bi7 C12",
"formula_reduced": "La21Fe8Bi7C12",
"formula_anonymous": "A7B8C12D21",
"energy": -334.87451041,
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"updated_at": "2021-11-28T01:37:47.501000Z",
"spacegroup": 225
},
{
"id": "mp-1245117",
"created_at": "2022-09-04T14:48:03.338718Z",
"structure_string": "Zn50 S50\n1.0\n13.617112 -0.384071 -0.423427\n-0.357873 13.717206 -0.040054\n-0.497052 -0.052426 12.781043\nZn S\n50 50\ndirect\n0.556422 0.940808 0.338897 Zn\n0.390006 0.456581 0.063137 Zn\n0.782690 0.125693 0.921448 Zn\n0.628625 0.355932 0.928416 Zn\n0.008030 0.304601 0.370748 Zn\n0.638749 0.209543 0.624915 Zn\n0.913899 0.812398 0.411112 Zn\n0.800881 0.952952 0.184946 Zn\n0.385281 0.263408 0.621198 Zn\n0.741829 0.869770 0.890865 Zn\n0.613244 0.455788 0.610771 Zn\n0.704388 0.182928 0.167426 Zn\n0.869253 0.431193 0.072734 Zn\n0.994100 0.991057 0.834110 Zn\n0.317416 0.604342 0.849550 Zn\n0.608899 0.485817 0.247633 Zn\n0.141689 0.899564 0.636021 Zn\n0.171663 0.800202 0.964942 Zn\n0.907576 0.153972 0.360636 Zn\n0.400530 0.044173 0.591465 Zn\n0.969852 0.262192 0.863697 Zn\n0.535089 0.052500 0.859862 Zn\n0.709305 0.347465 0.264151 Zn\n0.794564 0.964037 0.659199 Zn\n0.271925 0.010413 0.887228 Zn\n0.191815 0.747663 0.749186 Zn\n0.890984 0.671498 0.539606 Zn\n0.336031 0.688437 0.141149 Zn\n0.780553 0.041670 0.491542 Zn\n0.360355 0.264789 0.904771 Zn\n0.293175 0.881906 0.338608 Zn\n0.900320 0.423748 0.607933 Zn\n0.168238 0.683860 0.434458 Zn\n0.342369 0.095133 0.355256 Zn\n0.120891 0.316882 0.124212 Zn\n0.405823 0.063144 0.144291 Zn\n0.587591 0.201983 0.308470 Zn\n0.787267 0.477485 0.804747 Zn\n0.203459 0.123998 0.656787 Zn\n0.301628 0.314540 0.342943 Zn\n0.400642 0.576851 0.359598 Zn\n0.482215 0.654388 0.794348 Zn\n0.122902 0.374226 0.689081 Zn\n0.890256 0.563462 0.311455 Zn\n0.961793 0.050711 0.507799 Zn\n0.347592 0.788959 0.871220 Zn\n0.927214 0.750969 0.091001 Zn\n0.024686 0.611606 0.830101 Zn\n0.165682 0.444813 0.952759 Zn\n0.992178 0.786896 0.668408 Zn\n0.657018 0.201004 0.988518 S\n0.128545 0.959490 0.947404 S\n0.354711 0.444026 0.463710 S\n0.008265 0.377459 0.998120 S\n0.969578 0.289433 0.691339 S\n0.945776 0.117457 0.938937 S\n0.259449 0.320517 0.032106 S\n0.744763 0.490979 0.971709 S\n0.775029 0.907571 0.361231 S\n0.892069 0.572362 0.709686 S\n0.588384 0.617782 0.650604 S\n0.389564 0.744739 0.585787 S\n0.419578 0.227507 0.268797 S\n0.582652 0.783427 0.887451 S\n0.031199 0.575089 0.451467 S\n0.689449 0.180027 0.465934 S\n0.483752 0.875924 0.808392 S\n0.270937 0.571290 0.021297 S\n0.261343 0.656501 0.595637 S\n0.694301 0.015357 0.811714 S\n0.877992 0.406327 0.247639 S\n0.677553 0.349662 0.739285 S\n0.052456 0.040881 0.665003 S\n0.150045 0.363059 0.288353 S\n0.294920 0.705619 0.316666 S\n0.291157 0.975301 0.708513 S\n0.500661 0.676010 0.523265 S\n0.765937 0.579635 0.435541 S\n0.468806 0.402320 0.918773 S\n0.751424 0.438285 0.497960 S\n0.157898 0.517986 0.786868 S\n0.881236 0.861627 0.778199 S\n0.479261 0.369780 0.519762 S\n0.853922 0.111107 0.188318 S\n0.156825 0.861207 0.454656 S\n0.045087 0.432909 0.513734 S\n0.570708 0.042383 0.201471 S\n0.788608 0.831984 0.062599 S\n0.259467 0.273558 0.737974 S\n0.427681 0.962522 0.442185 S\n0.467229 0.566511 0.198702 S\n0.333916 0.827492 0.046233 S\n0.263071 0.003805 0.218583 S\n0.403323 0.104480 0.958563 S\n0.649601 0.813248 0.370818 S\n0.042999 0.683905 0.991153 S\n0.276109 0.170412 0.498478 S\n0.033951 0.940999 0.393975 S\n0.498618 0.151034 0.698206 S\n0.953500 0.713219 0.266946 S\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.396601229263393,
"density_atomic": 0.04196977802343584,
"volume": 2382.666878632529,
"volume_molar": 14.348755327314926,
"formula_full": "Zn50 S50",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -334.87580821,
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"band_gap": 0.3386999999999998,
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"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:24.598000Z",
"spacegroup": 1
},
{
"id": "mp-1045021",
"created_at": "2022-09-04T14:41:24.436283Z",
"structure_string": "Mn12 Al4 O24\n1.0\n2.959361 5.217056 0.000000\n-2.959361 5.217056 0.000000\n0.000000 0.460711 14.773461\nMn Al O\n12 4 24\ndirect\n0.840466 0.328342 0.664540 Mn\n0.159534 0.671658 0.335460 Mn\n0.500000 0.000000 0.000000 Mn\n0.330913 0.330913 0.667368 Mn\n0.669087 0.669087 0.332632 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.835890 0.835890 0.172961 Mn\n0.164110 0.164110 0.827039 Mn\n0.328342 0.840466 0.664540 Mn\n0.671658 0.159534 0.335460 Mn\n0.000000 0.500000 0.000000 Mn\n0.165686 0.165686 0.445769 Al\n0.498140 0.498140 0.130702 Al\n0.834314 0.834314 0.554231 Al\n0.501860 0.501860 0.869298 Al\n0.165821 0.165821 0.566709 O\n0.500926 0.500926 0.251038 O\n0.837471 0.837471 0.944152 O\n0.663561 0.171641 0.592411 O\n0.980546 0.547872 0.260520 O\n0.329193 0.839652 0.908740 O\n0.171641 0.663561 0.592411 O\n0.547872 0.980546 0.260520 O\n0.839652 0.329193 0.908740 O\n0.665313 0.665313 0.593056 O\n0.983338 0.983338 0.267204 O\n0.336708 0.336708 0.918090 O\n0.336439 0.828359 0.407589 O\n0.670807 0.160348 0.091260 O\n0.019454 0.452128 0.739480 O\n0.834179 0.834179 0.433291 O\n0.162529 0.162529 0.055848 O\n0.499074 0.499074 0.748962 O\n0.828359 0.336439 0.407589 O\n0.160348 0.670807 0.091260 O\n0.452128 0.019454 0.739480 O\n0.334687 0.334687 0.406944 O\n0.663292 0.663292 0.081910 O\n0.016662 0.016662 0.732796 O\n",
"nsites": 40,
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"elements": [
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"Al",
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],
"chemical_system": "Al-Mn-O",
"density": 4.190368600941096,
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"volume": 456.1794216988884,
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"formula_full": "Mn12 Al4 O24",
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"formula_anonymous": "AB3C6",
"energy": -334.88095039,
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"updated_at": "2021-11-28T01:35:20.620000Z",
"spacegroup": 12
},
{
"id": "mp-820860",
"created_at": "2022-09-04T14:47:09.942932Z",
"structure_string": "Mn4 Fe2 C12 N12 O16\n1.0\n11.870247 0.000000 0.000000\n0.000000 7.207987 0.000000\n0.000000 1.329604 8.505955\nMn Fe C N O\n4 2 12 12 16\ndirect\n0.419112 0.089286 0.079732 Mn\n0.080888 0.589286 0.579732 Mn\n0.580888 0.910714 0.920268 Mn\n0.919112 0.410714 0.420268 Mn\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.154425 0.020059 0.074638 C\n0.345575 0.520059 0.574638 C\n0.845575 0.979941 0.925362 C\n0.654425 0.479941 0.425362 C\n0.949708 0.169157 0.141617 C\n0.550292 0.669157 0.641617 C\n0.050292 0.830843 0.858383 C\n0.449708 0.330843 0.358383 C\n0.035626 0.220852 0.846711 C\n0.464374 0.720852 0.346711 C\n0.964374 0.779148 0.153289 C\n0.535626 0.279148 0.653289 C\n0.248661 0.042651 0.107450 N\n0.251339 0.542651 0.607450 N\n0.751339 0.957349 0.892550 N\n0.748661 0.457349 0.392550 N\n0.926735 0.267653 0.232683 N\n0.573265 0.767653 0.732683 N\n0.073265 0.732347 0.767317 N\n0.426735 0.232347 0.267317 N\n0.060130 0.353559 0.757267 N\n0.439870 0.853559 0.257267 N\n0.939870 0.646441 0.242733 N\n0.560130 0.146441 0.742733 N\n0.392717 0.296447 0.961824 O\n0.107283 0.796447 0.461824 O\n0.607283 0.703553 0.038176 O\n0.892717 0.203553 0.538176 O\n0.426206 0.923031 0.938772 O\n0.073794 0.423031 0.438772 O\n0.573794 0.076969 0.061228 O\n0.926206 0.576969 0.561228 O\n0.255392 0.095154 0.666071 O\n0.244608 0.595154 0.166071 O\n0.744608 0.904846 0.333929 O\n0.755392 0.404846 0.833929 O\n0.217436 0.098273 0.534184 O\n0.282564 0.598273 0.034184 O\n0.782564 0.901727 0.465816 O\n0.717436 0.401727 0.965816 O\n",
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],
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"formula_full": "Mn4 Fe2 C12 N12 O16",
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"spacegroup": 14
},
{
"id": "mp-1182788",
"created_at": "2022-09-04T14:43:15.974931Z",
"structure_string": "Cs4 Ni2 H24 S4 O28\n1.0\n14.118973 0.000000 0.000000\n0.000000 6.492003 0.000000\n0.000000 2.299928 9.014920\nCs Ni H S O\n4 2 24 4 28\ndirect\n0.137194 0.669486 0.643745 Cs\n0.637194 0.330514 0.856255 Cs\n0.862806 0.330514 0.356255 Cs\n0.362806 0.669486 0.143745 Cs\n0.500000 0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.413130 0.681287 0.701027 H\n0.913130 0.318713 0.798973 H\n0.586870 0.318713 0.298973 H\n0.086870 0.681287 0.201027 H\n0.378703 0.906745 0.728657 H\n0.878703 0.093255 0.771343 H\n0.621297 0.093255 0.271343 H\n0.121297 0.906745 0.228657 H\n0.416512 0.083347 0.239463 H\n0.916512 0.916653 0.260537 H\n0.583488 0.916653 0.760537 H\n0.083488 0.083347 0.739463 H\n0.335147 0.993392 0.373398 H\n0.835147 0.006608 0.126602 H\n0.664853 0.006608 0.626602 H\n0.164853 0.993392 0.873398 H\n0.569126 0.667040 0.402969 H\n0.069126 0.332960 0.097031 H\n0.430874 0.332960 0.597031 H\n0.930874 0.667040 0.902969 H\n0.640181 0.756789 0.502992 H\n0.140181 0.243211 0.997008 H\n0.359819 0.243211 0.497008 H\n0.859819 0.756789 0.002992 H\n0.359884 0.316252 0.894693 S\n0.859884 0.683748 0.605307 S\n0.640116 0.683748 0.105307 S\n0.140116 0.316252 0.394693 S\n0.247976 0.006292 0.943635 O\n0.747976 0.993708 0.556365 O\n0.752024 0.993708 0.056365 O\n0.252024 0.006292 0.443635 O\n0.421332 0.222172 0.024583 O\n0.921332 0.777828 0.475417 O\n0.578668 0.777828 0.975417 O\n0.078668 0.222172 0.524583 O\n0.423072 0.413440 0.762085 O\n0.923072 0.586560 0.737915 O\n0.576928 0.586560 0.237915 O\n0.076928 0.413440 0.262085 O\n0.318037 0.109882 0.829714 O\n0.818037 0.890118 0.670286 O\n0.681963 0.890118 0.170286 O\n0.181963 0.109882 0.329714 O\n0.401353 0.834352 0.653935 O\n0.901353 0.165648 0.846065 O\n0.598647 0.165648 0.346065 O\n0.098647 0.834352 0.153935 O\n0.407905 0.975096 0.333214 O\n0.907905 0.024904 0.166786 O\n0.592095 0.024904 0.666786 O\n0.092095 0.975096 0.833214 O\n0.573720 0.714553 0.496737 O\n0.073720 0.285447 0.003263 O\n0.426280 0.285447 0.503263 O\n0.926280 0.714553 0.996737 O\n",
"nsites": 62,
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"elements": [
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"volume": 826.311309049159,
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"formula_full": "Cs4 Ni2 H24 S4 O28",
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"updated_at": "2021-11-28T01:36:13.515000Z",
"spacegroup": 14
},
{
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"id": "mp-1225419",
"created_at": "2022-09-04T14:44:55.067384Z",
"structure_string": "Fe16 Ni20 P12\n1.0\n4.405960 0.000000 0.000000\n-2.180414 -6.322827 0.000000\n-2.182097 0.011895 -19.009696\nFe Ni P\n16 20 12\ndirect\n0.143597 0.815700 0.009057 Fe\n0.812542 0.816248 0.342510 Fe\n0.479091 0.816465 0.675518 Fe\n0.983709 0.184562 0.323302 Fe\n0.651920 0.184388 0.656706 Fe\n0.320469 0.184763 0.990690 Fe\n0.816996 0.032449 0.061259 Fe\n0.479569 0.028281 0.394125 Fe\n0.145775 0.028737 0.727385 Fe\n0.390030 0.967892 0.271891 Fe\n0.057680 0.968141 0.605171 Fe\n0.723847 0.967939 0.938628 Fe\n0.389794 0.603871 0.223648 Fe\n0.061103 0.606373 0.557528 Fe\n0.727877 0.606366 0.890757 Fe\n0.229957 0.396102 0.109795 Fe\n0.561110 0.610772 0.017282 Ni\n0.230823 0.611064 0.350932 Ni\n0.896805 0.611118 0.684293 Ni\n0.599169 0.387966 0.316290 Ni\n0.266183 0.387726 0.649966 Ni\n0.933647 0.388913 0.983244 Ni\n0.341907 0.050618 0.129577 Ni\n0.008099 0.052119 0.462848 Ni\n0.674561 0.051896 0.796254 Ni\n0.829218 0.949394 0.203723 Ni\n0.497386 0.950563 0.537072 Ni\n0.163884 0.950392 0.870386 Ni\n0.894222 0.395381 0.443083 Ni\n0.561377 0.395387 0.776374 Ni\n0.922713 0.668886 0.131493 Ni\n0.589600 0.668932 0.464925 Ni\n0.255968 0.668914 0.798179 Ni\n0.787844 0.331537 0.201727 Ni\n0.454445 0.332348 0.534865 Ni\n0.121739 0.331925 0.868106 Ni\n0.940506 0.661456 0.253242 P\n0.607155 0.660412 0.586450 P\n0.272893 0.660669 0.919460 P\n0.691578 0.338030 0.080628 P\n0.355175 0.336105 0.413249 P\n0.021769 0.336034 0.746718 P\n0.453999 0.758685 0.113650 P\n0.119769 0.758245 0.447259 P\n0.786267 0.758335 0.780424 P\n0.248124 0.241735 0.219838 P\n0.915572 0.243201 0.553643 P\n0.582539 0.242963 0.886853 P\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Fe",
"Ni",
"P"
],
"chemical_system": "Fe-Ni-P",
"density": 7.647982769489418,
"density_atomic": 0.09063881446370199,
"volume": 529.5744464886233,
"volume_molar": 6.644108040944952,
"formula_full": "Fe16 Ni20 P12",
"formula_reduced": "Fe4Ni5P3",
"formula_anonymous": "A3B4C5",
"energy": -334.98814743,
"energy_per_atom": -6.9789197381250005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -334.98814743,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 35.3939034,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:40.603000Z",
"spacegroup": 1
}
]
}