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{
"id": "mp-1200769",
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"structure_string": "Yb3 Ga24 Cu12\n1.0\n-4.511284 4.511284 7.713882\n4.511284 -4.511284 7.713882\n4.511284 4.511284 -7.713882\nYb Ga Cu\n3 24 12\ndirect\n0.000000 0.000000 0.000000 Yb\n0.340854 0.340854 0.000000 Yb\n0.659146 0.659146 0.000000 Yb\n0.343617 0.996716 0.653099 Ga\n0.343617 0.690518 0.346901 Ga\n0.996716 0.343617 0.653099 Ga\n0.690518 0.343617 0.346901 Ga\n0.656383 0.003284 0.346901 Ga\n0.656383 0.309482 0.653099 Ga\n0.003284 0.656383 0.346901 Ga\n0.309482 0.656383 0.653099 Ga\n0.052841 0.840133 0.212708 Ga\n0.627425 0.840133 0.787292 Ga\n0.840133 0.627425 0.787292 Ga\n0.840133 0.052841 0.212708 Ga\n0.947159 0.159867 0.787292 Ga\n0.372575 0.159867 0.212708 Ga\n0.159867 0.372575 0.212708 Ga\n0.159867 0.947159 0.787292 Ga\n0.000000 0.000000 0.500000 Ga\n0.500000 0.500000 0.500000 Ga\n0.000000 0.500000 0.000000 Ga\n0.500000 0.000000 0.000000 Ga\n0.000000 0.349494 0.349494 Ga\n0.000000 0.650506 0.650506 Ga\n0.349494 0.000000 0.349494 Ga\n0.650506 0.000000 0.650506 Ga\n0.287019 0.500000 0.787019 Cu\n0.712981 0.500000 0.212981 Cu\n0.500000 0.712981 0.212981 Cu\n0.500000 0.287019 0.787019 Cu\n0.173026 0.173026 0.506909 Cu\n0.666117 0.666117 0.493091 Cu\n0.173026 0.666117 0.000000 Cu\n0.666117 0.173026 0.000000 Cu\n0.826974 0.826974 0.493091 Cu\n0.333883 0.333883 0.506909 Cu\n0.826974 0.333883 0.000000 Cu\n0.333883 0.826974 0.000000 Cu\n",
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{
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"updated_at": "2021-11-28T01:35:33.705000Z",
"spacegroup": 12
},
{
"id": "mp-1225222",
"created_at": "2022-09-04T14:42:00.224146Z",
"structure_string": "Er2 Cu6 S6\n1.0\n3.330686 -5.768917 0.000000\n3.330686 5.768917 0.000000\n0.000000 0.000000 6.313151\nEr Cu S\n2 6 6\ndirect\n0.333333 0.666667 0.500000 Er\n0.666667 0.333333 0.500000 Er\n0.000000 0.337235 0.869762 Cu\n0.337235 0.000000 0.869762 Cu\n0.662765 0.662765 0.869762 Cu\n0.000000 0.662765 0.130238 Cu\n0.662765 0.000000 0.130238 Cu\n0.337235 0.337235 0.130238 Cu\n0.332786 0.332786 0.748141 S\n0.000000 0.667214 0.748141 S\n0.667214 0.000000 0.748141 S\n0.667214 0.667214 0.251859 S\n0.000000 0.332786 0.251859 S\n0.332786 0.000000 0.251859 S\n",
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"volume": 242.6074621894731,
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"formula_full": "Er2 Cu6 S6",
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{
"id": "mp-1344325",
"created_at": "2022-09-04T14:42:00.119155Z",
"structure_string": "Zn4 Ni4 P8 O28\n1.0\n0.456153 -0.241438 6.828397\n6.472174 6.000875 -3.522863\n-5.351413 5.943508 1.742727\nZn Ni P O\n4 4 8 28\ndirect\n0.822024 0.609584 0.671125 Zn\n0.322159 0.109624 0.171289 Zn\n0.177793 0.390211 0.328749 Zn\n0.677720 0.890258 0.828850 Zn\n0.656510 0.875484 0.219172 Ni\n0.843365 0.625235 0.280650 Ni\n0.157088 0.375032 0.718985 Ni\n0.343574 0.124648 0.780795 Ni\n0.951486 0.179770 0.027509 P\n0.451339 0.679685 0.527589 P\n0.048587 0.820274 0.972373 P\n0.548737 0.320364 0.472384 P\n0.288311 0.618342 0.025678 P\n0.788295 0.118419 0.525795 P\n0.711685 0.381589 0.974355 P\n0.211681 0.881572 0.474317 P\n0.134343 0.684663 0.943278 O\n0.635221 0.185052 0.442799 O\n0.865522 0.315252 0.056943 O\n0.364711 0.814920 0.557299 O\n0.262478 0.531606 0.540761 O\n0.762283 0.031960 0.040641 O\n0.737555 0.468452 0.459037 O\n0.237861 0.968027 0.959252 O\n0.828606 0.434849 0.800249 O\n0.329214 0.934868 0.300282 O\n0.171316 0.565123 0.199772 O\n0.670791 0.065117 0.699808 O\n0.693339 0.505177 0.093179 O\n0.193386 0.005192 0.593155 O\n0.306611 0.494754 0.906775 O\n0.806546 0.994772 0.407009 O\n0.911532 0.797101 0.832843 O\n0.411299 0.296956 0.333062 O\n0.088369 0.202835 0.167135 O\n0.588508 0.702912 0.667053 O\n0.924827 0.810835 0.144810 O\n0.425105 0.310363 0.644901 O\n0.075201 0.189416 0.855111 O\n0.575041 0.689786 0.355135 O\n0.507711 0.244766 0.969303 O\n0.007518 0.744964 0.468884 O\n0.492311 0.755142 0.030844 O\n0.992437 0.255049 0.531065 O\n",
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"formula_full": "Zn4 Ni4 P8 O28",
"formula_reduced": "ZnNiP2O7",
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{
"id": "mp-1223587",
"created_at": "2022-09-04T14:42:00.132767Z",
"structure_string": "K2 Ba2 Gd2 Mo6 O24\n1.0\n6.204251 8.841583 0.000000\n-6.204251 8.841583 0.000000\n0.000000 1.510273 5.203103\nK Ba Gd Mo O\n2 2 2 6 24\ndirect\n0.709328 0.962230 0.172785 K\n0.037770 0.290672 0.827215 K\n0.290133 0.042028 0.325695 Ba\n0.957972 0.709867 0.674305 Ba\n0.622164 0.377836 0.000000 Gd\n0.384273 0.615727 0.500000 Gd\n0.850451 0.149549 0.500000 Mo\n0.150705 0.849295 0.000000 Mo\n0.546405 0.766608 0.850080 Mo\n0.233392 0.453595 0.149920 Mo\n0.454256 0.233257 0.649155 Mo\n0.766743 0.545744 0.350845 Mo\n0.613086 0.537740 0.595806 O\n0.462260 0.386914 0.404194 O\n0.384877 0.463828 0.904585 O\n0.536173 0.615123 0.095415 O\n0.013171 0.143186 0.325151 O\n0.856814 0.986829 0.674849 O\n0.989337 0.853400 0.176638 O\n0.146600 0.010663 0.823362 O\n0.761894 0.698238 0.135188 O\n0.301762 0.238106 0.864812 O\n0.240178 0.300207 0.362038 O\n0.699793 0.759822 0.637962 O\n0.730110 0.192590 0.283322 O\n0.807410 0.269890 0.716678 O\n0.269052 0.809790 0.220160 O\n0.190210 0.730948 0.779840 O\n0.797170 0.425275 0.144858 O\n0.574725 0.202830 0.855142 O\n0.201246 0.576401 0.356257 O\n0.423599 0.798754 0.643743 O\n0.491480 0.094508 0.493517 O\n0.905492 0.508520 0.506483 O\n0.505148 0.905175 0.006938 O\n0.094825 0.494852 0.993062 O\n",
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"formula_full": "K2 Ba2 Gd2 Mo6 O24",
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{
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{
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{
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{
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{
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{
"id": "mp-22303",
"created_at": "2022-09-04T14:42:00.311593Z",
"structure_string": "Rb6 In2 S6\n1.0\n6.904360 4.529223 0.000000\n-6.904360 4.529223 0.000000\n0.000000 1.598617 7.874425\nRb In S\n6 2 6\ndirect\n0.252777 0.747223 0.000000 Rb\n0.320749 0.679251 0.500000 Rb\n0.112673 0.112673 0.646493 Rb\n0.679251 0.320749 0.500000 Rb\n0.747223 0.252777 0.000000 Rb\n0.887327 0.887327 0.353507 Rb\n0.675340 0.675340 0.853369 In\n0.324660 0.324660 0.146631 In\n0.051714 0.345395 0.274369 S\n0.601054 0.601054 0.177171 S\n0.398946 0.398946 0.822829 S\n0.948286 0.654605 0.725631 S\n0.654605 0.948286 0.725631 S\n0.345395 0.051714 0.274369 S\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Rb",
"In",
"S"
],
"chemical_system": "In-Rb-S",
"density": 3.1520061839052587,
"density_atomic": 0.028427067269568077,
"volume": 492.4883691743808,
"volume_molar": 21.184530584506902,
"formula_full": "Rb6 In2 S6",
"formula_reduced": "Rb3InS3",
"formula_anonymous": "AB3C3",
"energy": -53.82286703,
"energy_per_atom": -3.844490502142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -50.80486703,
"band_gap": 2.2673,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011286,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:42.877000Z",
"spacegroup": 12
},
{
"id": "mp-1520467",
"created_at": "2022-09-04T14:42:00.442016Z",
"structure_string": "Na1 Mn1 Bi1 W1 O6\n1.0\n-0.000000 -4.028757 -4.028757\n4.028757 0.000000 -4.028757\n4.028757 -4.028757 0.000000\nNa Mn Bi W O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n-0.000000 -0.000000 0.000000 Mn\n0.250000 0.250000 0.250000 Bi\n0.500000 0.500000 0.500000 W\n0.740070 0.259930 0.259930 O\n0.259930 0.740070 0.740070 O\n0.740070 0.259930 0.740070 O\n0.259930 0.740070 0.259930 O\n0.740070 0.740070 0.259930 O\n0.259930 0.259930 0.740070 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Na",
"Mn",
"Bi",
"W",
"O"
],
"chemical_system": "Bi-Mn-Na-O-W",
"density": 7.1960352854918845,
"density_atomic": 0.07646395982640047,
"volume": 130.7805667232438,
"volume_molar": 7.875789814799462,
"formula_full": "Na1 Mn1 Bi1 W1 O6",
"formula_reduced": "NaMnBiWO6",
"formula_anonymous": "ABCDE6",
"energy": -75.81044818,
"energy_per_atom": -7.581044818,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -65.58244818,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.9772613,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:32.687000Z",
"spacegroup": 216
}
]
}