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{
"count": 146323,
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"results": [
{
"id": "mp-581855",
"created_at": "2022-09-04T14:39:39.777681Z",
"structure_string": "Sr42 Mn8 Sb36\n1.0\n8.794344 9.177297 0.000000\n-8.794344 9.177297 0.000000\n0.000000 0.593438 17.990764\nSr Mn Sb\n42 8 36\ndirect\n0.902871 0.240648 0.659393 Sr\n0.003655 0.677076 0.937283 Sr\n0.490813 0.728837 0.922325 Sr\n0.509187 0.271163 0.077675 Sr\n0.578389 0.250468 0.646261 Sr\n0.097129 0.759352 0.340607 Sr\n0.432703 0.076419 0.257236 Sr\n0.759352 0.097129 0.340607 Sr\n0.902990 0.902990 0.755024 Sr\n0.929333 0.177412 0.880679 Sr\n0.749532 0.421611 0.353739 Sr\n0.822588 0.070667 0.119321 Sr\n0.992289 0.245595 0.443988 Sr\n0.097010 0.097010 0.244976 Sr\n0.076419 0.432703 0.257236 Sr\n0.236914 0.236914 0.591164 Sr\n0.070667 0.822588 0.119321 Sr\n0.728837 0.490813 0.922325 Sr\n0.322924 0.996345 0.062717 Sr\n0.763086 0.763086 0.408836 Sr\n0.245595 0.992289 0.443988 Sr\n0.421611 0.749532 0.353739 Sr\n0.177412 0.929333 0.880679 Sr\n0.567297 0.923581 0.742764 Sr\n0.503722 0.763467 0.558433 Sr\n0.428484 0.738545 0.150704 Sr\n0.738545 0.428484 0.150704 Sr\n0.571516 0.261455 0.849296 Sr\n0.763467 0.503722 0.558433 Sr\n0.248297 0.248297 0.919859 Sr\n0.240648 0.902871 0.659393 Sr\n0.677076 0.003655 0.937283 Sr\n0.261455 0.571516 0.849296 Sr\n0.007711 0.754405 0.556012 Sr\n0.271163 0.509187 0.077675 Sr\n0.923581 0.567297 0.742764 Sr\n0.996345 0.322924 0.062717 Sr\n0.250468 0.578389 0.646261 Sr\n0.236533 0.496278 0.441567 Sr\n0.496278 0.236533 0.441567 Sr\n0.754405 0.007711 0.556012 Sr\n0.751703 0.751703 0.080141 Sr\n0.651129 0.874265 0.250738 Mn\n0.348871 0.125735 0.749262 Mn\n0.499059 0.499059 0.705253 Mn\n0.658306 0.658306 0.743182 Mn\n0.341694 0.341694 0.256818 Mn\n0.125735 0.348871 0.749262 Mn\n0.874265 0.651129 0.250738 Mn\n0.500941 0.500941 0.294747 Mn\n0.260812 0.898191 0.242441 Sb\n0.959790 0.577479 0.115345 Sb\n0.437590 0.704401 0.738768 Sb\n0.873499 0.873499 0.244114 Sb\n0.564749 0.950136 0.396724 Sb\n0.650871 0.650871 0.250350 Sb\n0.241909 0.241909 0.378619 Sb\n0.745373 0.254627 0.000000 Sb\n0.444611 0.444611 0.560427 Sb\n0.049864 0.435251 0.603276 Sb\n0.452262 0.452262 0.937239 Sb\n0.577479 0.959790 0.115345 Sb\n0.555389 0.555389 0.439573 Sb\n0.898191 0.260812 0.242441 Sb\n0.950136 0.564749 0.396724 Sb\n0.562410 0.295599 0.261232 Sb\n0.295599 0.562410 0.261232 Sb\n0.072744 0.072744 0.033809 Sb\n0.964894 0.964894 0.426301 Sb\n0.101809 0.739188 0.757559 Sb\n0.435251 0.049864 0.603276 Sb\n0.254675 0.745325 0.500000 Sb\n0.758091 0.758091 0.621381 Sb\n0.349129 0.349129 0.749650 Sb\n0.253957 0.253957 0.129385 Sb\n0.254627 0.745373 0.000000 Sb\n0.704401 0.437590 0.738768 Sb\n0.040210 0.422521 0.884655 Sb\n0.739188 0.101809 0.757559 Sb\n0.547738 0.547738 0.062761 Sb\n0.422521 0.040210 0.884655 Sb\n0.035106 0.035106 0.573699 Sb\n0.745325 0.254675 0.500000 Sb\n0.126501 0.126501 0.755886 Sb\n0.746043 0.746043 0.870615 Sb\n0.927256 0.927256 0.966191 Sb\n",
"nsites": 86,
"nelements": 3,
"elements": [
"Sr",
"Mn",
"Sb"
],
"chemical_system": "Mn-Sb-Sr",
"density": 4.862040287373355,
"density_atomic": 0.029614241434635702,
"volume": 2904.0082012506873,
"volume_molar": 20.335286228053544,
"formula_full": "Sr42 Mn8 Sb36",
"formula_reduced": "Sr21(Mn2Sb9)2",
"formula_anonymous": "A4B18C21",
"energy": -376.4080188,
"energy_per_atom": -4.376837427906977,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -369.4960188,
"band_gap": 0.1454000000000004,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 40.5776626,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:32.616000Z",
"spacegroup": 12
},
{
"id": "mp-1201920",
"created_at": "2022-09-04T14:39:30.184922Z",
"structure_string": "Cs16 Se64\n1.0\n10.434833 0.000000 0.000000\n0.000000 14.106465 0.000000\n0.000000 0.000000 19.727405\nCs Se\n16 64\ndirect\n0.967599 0.387799 0.250000 Cs\n0.032401 0.612201 0.750000 Cs\n0.967599 0.112201 0.750000 Cs\n0.032401 0.887799 0.250000 Cs\n0.649607 0.616010 0.250000 Cs\n0.350393 0.383990 0.750000 Cs\n0.649607 0.883990 0.750000 Cs\n0.350393 0.116010 0.250000 Cs\n0.882331 0.250000 0.500000 Cs\n0.117669 0.750000 0.000000 Cs\n0.117669 0.750000 0.500000 Cs\n0.882331 0.250000 0.000000 Cs\n0.401376 0.250000 0.500000 Cs\n0.598624 0.750000 0.000000 Cs\n0.598624 0.750000 0.500000 Cs\n0.401376 0.250000 0.000000 Cs\n0.183912 0.640024 0.250000 Se\n0.816088 0.359976 0.750000 Se\n0.183912 0.859976 0.750000 Se\n0.816088 0.140024 0.250000 Se\n0.313011 0.597581 0.345399 Se\n0.686989 0.402419 0.845399 Se\n0.313011 0.902419 0.654601 Se\n0.686989 0.097581 0.154601 Se\n0.686989 0.402419 0.654601 Se\n0.313011 0.597581 0.154601 Se\n0.686989 0.097581 0.345399 Se\n0.313011 0.902419 0.845399 Se\n0.300568 0.425978 0.343910 Se\n0.699432 0.574022 0.843910 Se\n0.300568 0.074022 0.656090 Se\n0.699432 0.925978 0.156090 Se\n0.699432 0.574022 0.656090 Se\n0.300568 0.425978 0.156090 Se\n0.699432 0.925978 0.343910 Se\n0.300568 0.074022 0.843910 Se\n0.455844 0.387373 0.250000 Se\n0.544156 0.612627 0.750000 Se\n0.455844 0.112627 0.750000 Se\n0.544156 0.887373 0.250000 Se\n0.648409 0.335477 0.351089 Se\n0.351591 0.664523 0.851089 Se\n0.648409 0.164523 0.648911 Se\n0.351591 0.835477 0.148911 Se\n0.351591 0.664523 0.648911 Se\n0.648409 0.335477 0.148911 Se\n0.351591 0.835477 0.351089 Se\n0.648409 0.164523 0.851089 Se\n0.604324 0.457717 0.430320 Se\n0.395676 0.542283 0.930320 Se\n0.604324 0.042283 0.569680 Se\n0.395676 0.957717 0.069680 Se\n0.395676 0.542283 0.569680 Se\n0.604324 0.457717 0.069680 Se\n0.395676 0.957717 0.430320 Se\n0.604324 0.042283 0.930320 Se\n0.806290 0.510489 0.476043 Se\n0.193710 0.489511 0.976043 Se\n0.806290 0.989511 0.523957 Se\n0.193710 0.010489 0.023957 Se\n0.193710 0.489511 0.523957 Se\n0.806290 0.510489 0.023957 Se\n0.193710 0.010489 0.476043 Se\n0.806290 0.989511 0.976043 Se\n0.923238 0.584838 0.387093 Se\n0.076762 0.415162 0.887093 Se\n0.923238 0.915162 0.612907 Se\n0.076762 0.084838 0.112907 Se\n0.076762 0.415162 0.612907 Se\n0.923238 0.584838 0.112907 Se\n0.076762 0.084838 0.387093 Se\n0.923238 0.915162 0.887093 Se\n0.854987 0.745752 0.374128 Se\n0.145013 0.254248 0.874128 Se\n0.854987 0.754248 0.625872 Se\n0.145013 0.245752 0.125872 Se\n0.145013 0.254248 0.625872 Se\n0.854987 0.745752 0.125872 Se\n0.145013 0.245752 0.374128 Se\n0.854987 0.754248 0.874128 Se\n",
"nsites": 80,
"nelements": 2,
"elements": [
"Cs",
"Se"
],
"chemical_system": "Cs-Se",
"density": 4.105778165485435,
"density_atomic": 0.027549665345624974,
"volume": 2903.8465257693015,
"volume_molar": 21.859215654524622,
"formula_full": "Cs16 Se64",
"formula_reduced": "CsSe4",
"formula_anonymous": "AB4",
"energy": -303.49990162999995,
"energy_per_atom": -3.7937487703749992,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -273.29190163,
"band_gap": 0.9736,
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"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:34.934000Z",
"spacegroup": 57
},
{
"id": "mp-650814",
"created_at": "2022-09-04T14:46:24.210542Z",
"structure_string": "Ga8 Re16 C72 O72\n1.0\n-7.050891 7.050891 14.599052\n7.050891 -7.050891 14.599052\n7.050891 7.050891 -14.599052\nGa Re C O\n8 16 72 72\ndirect\n0.168412 0.111133 0.334387 Ga\n0.611133 0.776746 0.942722 Ga\n0.334024 0.668412 0.557278 Ga\n0.831589 0.888867 0.665613 Ga\n0.665976 0.331588 0.442722 Ga\n0.388867 0.223254 0.057278 Ga\n0.276746 0.834024 0.165613 Ga\n0.723254 0.165976 0.834387 Ga\n0.208638 0.171296 0.827731 Re\n0.880907 0.708638 0.537342 Re\n0.832539 0.082539 0.750000 Re\n0.167461 0.917461 0.250000 Re\n0.791362 0.828704 0.172269 Re\n0.843565 0.380907 0.672269 Re\n0.722313 0.972313 0.750000 Re\n0.671296 0.343565 0.962658 Re\n0.119093 0.291362 0.462658 Re\n0.328704 0.656435 0.037342 Re\n0.582539 0.332539 0.250000 Re\n0.472313 0.222313 0.250000 Re\n0.156435 0.619093 0.327731 Re\n0.417461 0.667461 0.750000 Re\n0.277687 0.027687 0.250000 Re\n0.527687 0.777687 0.750000 Re\n0.237726 0.567359 0.263120 C\n0.195761 0.025394 0.763120 C\n0.907787 0.332244 0.589578 C\n0.293398 0.125369 0.769238 C\n0.850684 0.033694 0.938536 C\n0.477984 0.775775 0.610876 C\n0.706602 0.874631 0.230762 C\n0.024160 0.793398 0.668029 C\n0.632892 0.022016 0.797791 C\n0.806726 0.232998 0.585258 C\n0.762274 0.432641 0.736880 C\n0.373864 0.803221 0.840616 C\n0.537395 0.466752 0.340616 C\n0.911987 0.571768 0.434060 C\n0.088013 0.428232 0.565940 C\n0.335101 0.132892 0.110876 C\n0.275166 0.592435 0.620248 C\n0.625369 0.356131 0.831971 C\n0.595158 0.912147 0.561464 C\n0.721468 0.306726 0.073728 C\n0.071768 0.137708 0.659781 C\n0.845081 0.224834 0.817269 C\n0.275775 0.164899 0.297791 C\n0.374631 0.643869 0.168029 C\n0.472187 0.654919 0.879752 C\n0.977927 0.411987 0.840219 C\n0.966752 0.126136 0.929357 C\n0.832244 0.742666 0.424457 C\n0.022073 0.588013 0.159781 C\n0.522016 0.224225 0.389124 C\n0.637708 0.477927 0.065940 C\n0.033248 0.873864 0.070643 C\n0.757334 0.681791 0.089578 C\n0.092213 0.667756 0.410422 C\n0.193274 0.767002 0.414742 C\n0.907565 0.027813 0.682731 C\n0.474606 0.737726 0.170367 C\n0.928232 0.862292 0.340219 C\n0.724225 0.835101 0.702209 C\n0.664899 0.867108 0.889124 C\n0.696779 0.037395 0.570643 C\n0.466306 0.904842 0.816990 C\n0.804239 0.974606 0.236880 C\n0.147740 0.221468 0.914742 C\n0.527813 0.345081 0.120248 C\n0.303221 0.962605 0.429357 C\n0.856131 0.524160 0.730762 C\n0.626136 0.196779 0.159384 C\n0.362292 0.522073 0.934060 C\n0.412147 0.350684 0.316990 C\n0.462605 0.533248 0.659384 C\n0.154919 0.775166 0.182731 C\n0.092435 0.972187 0.317269 C\n0.732998 0.647740 0.426272 C\n0.167756 0.257334 0.575543 C\n0.278532 0.693274 0.926272 C\n0.367108 0.977984 0.202209 C\n0.932641 0.695761 0.670367 C\n0.818209 0.407787 0.075543 C\n0.404842 0.087853 0.438536 C\n0.852260 0.778532 0.085258 C\n0.143869 0.475840 0.269238 C\n0.181791 0.592213 0.924457 C\n0.587853 0.649316 0.683010 C\n0.975840 0.206602 0.331971 C\n0.267002 0.352260 0.573728 C\n0.242666 0.318209 0.910422 C\n0.149316 0.966306 0.061464 C\n0.724834 0.407565 0.379752 C\n0.525394 0.262274 0.829633 C\n0.533694 0.095158 0.183010 C\n0.067359 0.304239 0.329633 C\n0.944883 0.306885 0.542459 O\n0.142745 0.690615 0.143415 O\n0.486717 0.453709 0.606641 O\n0.253997 0.078318 0.031098 O\n0.076070 0.930805 0.950635 O\n0.619923 0.013283 0.466992 O\n0.353313 0.387132 0.639656 O\n0.953709 0.847068 0.966992 O\n0.810337 0.058861 0.274941 O\n0.374565 0.423930 0.354734 O\n0.547220 0.222899 0.468902 O\n0.141094 0.394250 0.239526 O\n0.055117 0.693115 0.457541 O\n0.990934 0.119406 0.561486 O\n0.430805 0.980170 0.854734 O\n0.746003 0.921682 0.968902 O\n0.858906 0.605750 0.760474 O\n0.097576 0.555117 0.862001 O\n0.513283 0.546291 0.393359 O\n0.894250 0.154724 0.253156 O\n0.646687 0.612868 0.360344 O\n0.752524 0.286343 0.139656 O\n0.441139 0.216080 0.751476 O\n0.190615 0.547200 0.547870 O\n0.380594 0.442081 0.871528 O\n0.380077 0.986717 0.533008 O\n0.722899 0.753997 0.675680 O\n0.809385 0.452800 0.452130 O\n0.401568 0.641094 0.246844 O\n0.902424 0.444883 0.137999 O\n0.035396 0.310337 0.251476 O\n0.519830 0.874565 0.450635 O\n0.923930 0.069195 0.049365 O\n0.942081 0.570552 0.061486 O\n0.625435 0.576070 0.645266 O\n0.500670 0.357255 0.047870 O\n0.952800 0.000670 0.643415 O\n0.598432 0.358906 0.753156 O\n0.193115 0.235575 0.637999 O\n0.452780 0.777101 0.531098 O\n0.345276 0.098432 0.739526 O\n0.499330 0.642745 0.952130 O\n0.569195 0.019830 0.145265 O\n0.189663 0.941139 0.725059 O\n0.857255 0.309385 0.856585 O\n0.558861 0.783920 0.248524 O\n0.112868 0.252524 0.966180 O\n0.070552 0.509066 0.628472 O\n0.057919 0.429448 0.938514 O\n0.652932 0.119923 0.106641 O\n0.929448 0.490934 0.371528 O\n0.735575 0.597576 0.042459 O\n0.964604 0.689663 0.748524 O\n0.578318 0.047220 0.824320 O\n0.283920 0.535396 0.225059 O\n0.347068 0.880077 0.893359 O\n0.264425 0.402424 0.957541 O\n0.619406 0.557919 0.128472 O\n0.806885 0.764425 0.362001 O\n0.480170 0.125435 0.549365 O\n0.654724 0.901568 0.260474 O\n0.277101 0.246003 0.324320 O\n0.786343 0.146687 0.533820 O\n0.009066 0.880594 0.438514 O\n0.247476 0.713657 0.860344 O\n0.047200 0.999330 0.356585 O\n0.046291 0.152932 0.033008 O\n0.421682 0.952780 0.175680 O\n0.213657 0.853313 0.466180 O\n0.887132 0.747476 0.033820 O\n0.105750 0.845276 0.746844 O\n0.716080 0.464604 0.774941 O\n",
"nsites": 168,
"nelements": 4,
"elements": [
"Ga",
"Re",
"C",
"O"
],
"chemical_system": "C-Ga-O-Re",
"density": 3.1766436491412353,
"density_atomic": 0.057867754858035914,
"volume": 2903.171211880365,
"volume_molar": 10.406729576382943,
"formula_full": "Ga8 Re16 C72 O72",
"formula_reduced": "GaRe2(CO)9",
"formula_anonymous": "AB2C9D9",
"energy": -1408.24469128,
"energy_per_atom": -8.382408876666668,
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"energy_uncorrected": -1358.78069128,
"band_gap": 2.8405,
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"updated_at": "2021-11-28T01:37:36.057000Z",
"spacegroup": 88
},
{
"id": "mp-1224252",
"created_at": "2022-09-04T14:44:15.503958Z",
"structure_string": "Na34 Cd6 Ga92 Cu7\n1.0\n-8.356339 4.824535 11.997717\n0.000000 -9.649069 11.997717\n8.356350 4.824541 11.997724\nNa Cd Ga Cu\n34 6 92 7\ndirect\n0.138817 0.138817 0.138839 Na\n0.860137 0.860137 0.860120 Na\n0.387456 0.757718 0.387453 Na\n0.757718 0.387456 0.387453 Na\n0.387452 0.387452 0.757738 Na\n0.611741 0.244656 0.611742 Na\n0.244656 0.611741 0.611742 Na\n0.611752 0.611752 0.244651 Na\n0.390609 0.997996 0.390605 Na\n0.997996 0.390609 0.390605 Na\n0.390636 0.390636 0.997989 Na\n0.609006 0.002575 0.608997 Na\n0.002575 0.609006 0.608997 Na\n0.608997 0.608997 0.002575 Na\n0.878565 0.215117 0.215113 Na\n0.215124 0.215124 0.878567 Na\n0.215117 0.878565 0.215113 Na\n0.120042 0.784407 0.784400 Na\n0.784394 0.784394 0.120037 Na\n0.784407 0.120042 0.784400 Na\n0.337808 0.002444 0.797897 Na\n0.002441 0.797906 0.337803 Na\n0.797904 0.337812 0.002435 Na\n0.002444 0.337808 0.797897 Na\n0.337812 0.797904 0.002435 Na\n0.797906 0.002441 0.337803 Na\n0.662610 0.997493 0.203099 Na\n0.997489 0.203105 0.662606 Na\n0.203103 0.662607 0.997492 Na\n0.997493 0.662610 0.203099 Na\n0.662607 0.203103 0.997492 Na\n0.203105 0.997489 0.662606 Na\n0.241300 0.241300 0.241230 Na\n0.758602 0.758602 0.758691 Na\n0.353588 0.000158 0.186847 Cd\n0.000157 0.186854 0.353585 Cd\n0.186848 0.353587 0.000158 Cd\n0.000158 0.353588 0.186847 Cd\n0.353587 0.186848 0.000158 Cd\n0.186854 0.000157 0.353585 Cd\n0.832712 0.995201 0.995195 Ga\n0.995202 0.995202 0.832705 Ga\n0.995201 0.832712 0.995195 Ga\n0.167570 0.003465 0.003462 Ga\n0.003464 0.003464 0.167567 Ga\n0.003465 0.167570 0.003462 Ga\n0.205020 0.679154 0.205012 Ga\n0.679154 0.205020 0.205012 Ga\n0.205020 0.205020 0.679146 Ga\n0.796163 0.322314 0.796158 Ga\n0.322314 0.796163 0.796158 Ga\n0.796163 0.796163 0.322308 Ga\n0.495192 0.102409 0.102405 Ga\n0.102412 0.102412 0.495182 Ga\n0.102409 0.495192 0.102405 Ga\n0.515662 0.894025 0.894019 Ga\n0.894023 0.894023 0.515661 Ga\n0.894025 0.515662 0.894019 Ga\n0.491414 0.226831 0.491416 Ga\n0.226831 0.491414 0.491416 Ga\n0.491433 0.491433 0.226825 Ga\n0.507323 0.773221 0.507325 Ga\n0.773221 0.507323 0.507325 Ga\n0.507317 0.507317 0.773240 Ga\n0.381868 0.208908 0.381860 Ga\n0.208908 0.381868 0.381860 Ga\n0.381868 0.381868 0.208889 Ga\n0.616066 0.792540 0.616060 Ga\n0.792540 0.616066 0.616060 Ga\n0.616061 0.616061 0.792548 Ga\n0.498208 0.201888 0.201890 Ga\n0.201893 0.201893 0.498197 Ga\n0.201888 0.498208 0.201890 Ga\n0.502696 0.797990 0.797981 Ga\n0.797985 0.797985 0.502694 Ga\n0.797990 0.502696 0.797981 Ga\n0.840232 0.099838 0.099832 Ga\n0.099840 0.099840 0.840227 Ga\n0.099838 0.840232 0.099832 Ga\n0.157845 0.898587 0.898583 Ga\n0.898585 0.898585 0.157836 Ga\n0.898587 0.157845 0.898583 Ga\n0.383619 0.383619 0.383607 Ga\n0.615672 0.615672 0.615701 Ga\n0.383965 0.675310 0.214836 Ga\n0.675317 0.214818 0.383963 Ga\n0.214851 0.383970 0.675300 Ga\n0.675310 0.383965 0.214836 Ga\n0.383970 0.214851 0.675300 Ga\n0.214818 0.675317 0.383963 Ga\n0.618512 0.324657 0.784174 Ga\n0.324665 0.784167 0.618508 Ga\n0.784176 0.618512 0.324660 Ga\n0.324657 0.618512 0.784174 Ga\n0.618512 0.784176 0.324660 Ga\n0.784167 0.324665 0.618508 Ga\n0.375585 0.575284 0.098666 Ga\n0.575286 0.098664 0.375582 Ga\n0.098670 0.375582 0.575282 Ga\n0.575284 0.375585 0.098666 Ga\n0.375582 0.098670 0.575282 Ga\n0.098664 0.575286 0.375582 Ga\n0.624203 0.425430 0.902569 Ga\n0.425436 0.902570 0.624191 Ga\n0.902569 0.624198 0.425432 Ga\n0.425430 0.624203 0.902569 Ga\n0.624198 0.902569 0.425432 Ga\n0.902570 0.425436 0.624191 Ga\n0.455745 0.828091 0.106667 Ga\n0.828098 0.106667 0.455742 Ga\n0.106676 0.455742 0.828083 Ga\n0.828091 0.455745 0.106667 Ga\n0.455742 0.106676 0.828083 Ga\n0.106667 0.828098 0.455742 Ga\n0.552778 0.167804 0.889544 Ga\n0.167809 0.889542 0.552776 Ga\n0.889545 0.552779 0.167803 Ga\n0.167804 0.552778 0.889544 Ga\n0.552779 0.889545 0.167803 Ga\n0.889542 0.167809 0.552776 Ga\n0.665544 0.992922 0.992915 Ga\n0.992923 0.992923 0.665537 Ga\n0.992922 0.665544 0.992915 Ga\n0.337909 0.004185 0.004181 Ga\n0.004183 0.004183 0.337908 Ga\n0.004185 0.337909 0.004181 Ga\n0.650412 0.993919 0.815563 Ga\n0.993919 0.815571 0.650405 Ga\n0.815573 0.650411 0.993910 Ga\n0.993919 0.650412 0.815563 Ga\n0.650411 0.815573 0.993910 Ga\n0.815571 0.993919 0.650405 Ga\n0.391658 0.550731 0.391697 Cu\n0.550731 0.391658 0.391697 Cu\n0.391593 0.391593 0.551097 Cu\n0.608413 0.448204 0.608435 Cu\n0.448204 0.608413 0.608435 Cu\n0.608440 0.608440 0.448245 Cu\n0.499904 0.499904 0.499815 Cu\n",
"nsites": 139,
"nelements": 4,
"elements": [
"Na",
"Cd",
"Ga",
"Cu"
],
"chemical_system": "Cd-Cu-Ga-Na",
"density": 4.757878742906391,
"density_atomic": 0.04789531064336025,
"volume": 2902.163032932946,
"volume_molar": 12.573549850928575,
"formula_full": "Na34 Cd6 Ga92 Cu7",
"formula_reduced": "Na34Cd6Ga92Cu7",
"formula_anonymous": "A6B7C34D92",
"energy": -375.92380906,
"energy_per_atom": -2.704487834964029,
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"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -375.92380906,
"band_gap": 0.1591,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 3.3e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:39.209000Z",
"spacegroup": 160
},
{
"id": "mp-705014",
"created_at": "2022-09-04T14:47:00.405023Z",
"structure_string": "Ni8 P16 C44 S8 O12 F96\n1.0\n10.591614 0.000000 0.000000\n0.000000 14.414952 0.000000\n0.000000 0.000000 19.008355\nNi P C S O F\n8 16 44 8 12 96\ndirect\n0.008473 0.202284 0.181981 Ni\n0.008473 0.797716 0.681981 Ni\n0.991527 0.202284 0.318019 Ni\n0.491527 0.702284 0.181981 Ni\n0.508473 0.297716 0.818019 Ni\n0.991527 0.797716 0.818019 Ni\n0.491527 0.297716 0.681981 Ni\n0.508473 0.702284 0.318019 Ni\n0.139336 0.902163 0.836602 P\n0.299416 0.351888 0.680192 P\n0.200584 0.851888 0.680192 P\n0.799416 0.148112 0.319808 P\n0.360664 0.402163 0.836602 P\n0.200584 0.148112 0.180192 P\n0.139336 0.097837 0.336602 P\n0.860664 0.902163 0.663398 P\n0.700584 0.351888 0.819808 P\n0.799416 0.851888 0.819808 P\n0.639336 0.402163 0.663398 P\n0.299416 0.648112 0.180192 P\n0.860664 0.097837 0.163398 P\n0.700584 0.648112 0.319808 P\n0.360664 0.597837 0.336602 P\n0.639336 0.597837 0.163398 P\n0.823350 0.746451 0.323881 C\n0.000000 0.699196 0.750000 C\n0.250091 0.369909 0.913206 C\n0.823350 0.253549 0.823881 C\n0.323350 0.246451 0.176119 C\n0.892985 0.973108 0.132808 C\n0.176650 0.253549 0.676119 C\n0.502315 0.222996 0.607037 C\n0.749909 0.630091 0.086794 C\n0.497685 0.222996 0.892963 C\n0.234993 0.422255 0.601954 C\n0.002315 0.722996 0.892963 C\n0.676650 0.753549 0.823881 C\n0.392985 0.473108 0.367192 C\n0.765007 0.577745 0.398046 C\n0.734993 0.922255 0.898046 C\n0.676650 0.246451 0.323881 C\n0.323350 0.753549 0.676119 C\n0.749909 0.369909 0.586794 C\n0.500000 0.199196 0.750000 C\n0.892985 0.026892 0.632808 C\n0.734993 0.077745 0.398046 C\n0.750091 0.130091 0.086794 C\n0.607015 0.473108 0.132808 C\n0.497685 0.777004 0.392963 C\n0.392985 0.526892 0.867192 C\n0.107015 0.026892 0.867192 C\n0.500000 0.800804 0.250000 C\n0.234993 0.577745 0.101954 C\n0.997685 0.722996 0.607037 C\n0.000000 0.300804 0.250000 C\n0.750091 0.869909 0.586794 C\n0.502315 0.777004 0.107037 C\n0.249909 0.869909 0.913206 C\n0.249909 0.130091 0.413206 C\n0.265007 0.077745 0.101954 C\n0.107015 0.973108 0.367192 C\n0.250091 0.630091 0.413206 C\n0.176650 0.746451 0.176119 C\n0.607015 0.526892 0.632808 C\n0.765007 0.422255 0.898046 C\n0.997685 0.277004 0.107037 C\n0.265007 0.922255 0.601954 C\n0.002315 0.277004 0.392963 C\n0.219686 0.565920 0.260985 S\n0.219686 0.434080 0.760985 S\n0.719686 0.934080 0.739015 S\n0.780314 0.434080 0.739015 S\n0.280314 0.065920 0.260985 S\n0.280314 0.934080 0.760985 S\n0.719686 0.065920 0.239015 S\n0.780314 0.565920 0.239015 S\n0.495426 0.825536 0.441411 O\n0.000000 0.617489 0.750000 O\n0.500000 0.117489 0.750000 O\n0.504574 0.825536 0.058589 O\n0.995426 0.674464 0.558589 O\n0.004574 0.325536 0.441411 O\n0.500000 0.882511 0.250000 O\n0.504574 0.174464 0.558589 O\n0.004574 0.674464 0.941411 O\n0.995426 0.325536 0.058589 O\n0.000000 0.382511 0.250000 O\n0.495426 0.174464 0.941411 O\n0.556303 0.526184 0.567167 F\n0.211806 0.081296 0.868592 F\n0.110161 0.557162 0.106039 F\n0.254286 0.626814 0.041725 F\n0.389839 0.057162 0.106039 F\n0.195927 0.713324 0.398347 F\n0.181764 0.139935 0.473460 F\n0.254286 0.373186 0.541725 F\n0.211806 0.918704 0.368592 F\n0.711806 0.581296 0.631408 F\n0.556303 0.473816 0.067167 F\n0.201052 0.996403 0.097189 F\n0.701052 0.496403 0.402811 F\n0.389839 0.942838 0.606039 F\n0.201052 0.003597 0.597189 F\n0.554620 0.218150 0.324155 F\n0.610161 0.942838 0.893961 F\n0.693374 0.697731 0.766791 F\n0.977180 0.933075 0.177412 F\n0.943697 0.026184 0.567167 F\n0.193374 0.197731 0.733209 F\n0.306626 0.302269 0.233209 F\n0.804073 0.713324 0.101653 F\n0.054620 0.281850 0.675845 F\n0.788194 0.081296 0.631408 F\n0.054620 0.718150 0.175845 F\n0.318236 0.639935 0.473460 F\n0.943697 0.973816 0.067167 F\n0.298948 0.496403 0.097189 F\n0.554620 0.781850 0.824155 F\n0.745714 0.373186 0.958275 F\n0.788194 0.918704 0.131408 F\n0.843834 0.568149 0.074357 F\n0.754286 0.873186 0.958275 F\n0.245714 0.126814 0.041725 F\n0.056303 0.026184 0.932833 F\n0.681764 0.639935 0.026540 F\n0.181764 0.860065 0.973460 F\n0.693374 0.302269 0.266791 F\n0.656166 0.931851 0.574357 F\n0.701052 0.503597 0.902811 F\n0.843834 0.431851 0.574357 F\n0.798948 0.996403 0.402811 F\n0.745714 0.626814 0.458275 F\n0.806626 0.802269 0.266791 F\n0.522820 0.566925 0.677412 F\n0.193374 0.802269 0.233209 F\n0.443697 0.473816 0.432833 F\n0.803501 0.201746 0.882694 F\n0.696499 0.701746 0.882694 F\n0.022820 0.933075 0.322588 F\n0.945380 0.718150 0.324155 F\n0.303501 0.701746 0.617306 F\n0.977180 0.066925 0.677412 F\n0.818236 0.860065 0.526540 F\n0.303501 0.298254 0.117306 F\n0.477180 0.433075 0.322588 F\n0.803501 0.798254 0.382694 F\n0.022820 0.066925 0.822588 F\n0.196499 0.798254 0.117306 F\n0.477180 0.566925 0.822588 F\n0.304073 0.213324 0.398347 F\n0.798948 0.003597 0.902811 F\n0.196499 0.201746 0.617306 F\n0.445380 0.781850 0.675845 F\n0.318236 0.360065 0.973460 F\n0.056303 0.973816 0.432833 F\n0.298948 0.503597 0.597189 F\n0.711806 0.418704 0.131408 F\n0.110161 0.442838 0.606039 F\n0.343834 0.068149 0.425643 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"elements": [
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"P",
"C",
"S",
"O",
"F"
],
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"volume_molar": 9.49845477375765,
"formula_full": "Ni8 P16 C44 S8 O12 F96",
"formula_reduced": "Ni2P4C11S2(OF8)3",
"formula_anonymous": "A2B2C3D4E11F24",
"energy": -1076.59129021,
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"updated_at": "2021-11-28T01:37:46.688000Z",
"spacegroup": 60
},
{
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