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{
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"structure_string": "Cd2 Br4\n1.0\n2.036919 -3.528047 0.000000\n2.036919 3.528047 0.000000\n0.000000 0.000000 14.255037\nCd Br\n2 4\ndirect\n0.666667 0.333333 0.874968 Cd\n0.333333 0.666667 0.374968 Cd\n0.000000 0.000000 0.765004 Br\n0.000000 0.000000 0.265004 Br\n0.333333 0.666667 0.985028 Br\n0.666667 0.333333 0.485028 Br\n",
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{
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{
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"structure_string": "Mg4 Si4\n1.0\n2.168923 -5.879927 0.000000\n2.168923 5.879927 0.000000\n0.000000 0.000000 5.900243\nMg Si\n4 4\ndirect\n0.942148 0.057852 0.250000 Mg\n0.784200 0.215800 0.750000 Mg\n0.057852 0.942148 0.750000 Mg\n0.215800 0.784200 0.250000 Mg\n0.403439 0.596561 0.546849 Si\n0.403439 0.596561 0.953151 Si\n0.596561 0.403439 0.046849 Si\n0.596561 0.403439 0.453151 Si\n",
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{
"id": "mp-1198587",
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"structure_string": "Dy4 Al34\n1.0\n4.736338 -8.203577 0.000000\n4.736338 8.203577 0.000000\n0.000000 0.000000 8.876447\nDy Al\n4 34\ndirect\n0.000000 0.000000 0.250000 Dy\n0.000000 0.000000 0.750000 Dy\n0.333333 0.666667 0.750000 Dy\n0.666667 0.333333 0.250000 Dy\n0.333333 0.666667 0.399250 Al\n0.666667 0.333333 0.600750 Al\n0.666667 0.333333 0.899250 Al\n0.333333 0.666667 0.100750 Al\n0.500000 0.500000 0.500000 Al\n0.500000 0.000000 0.500000 Al\n0.000000 0.500000 0.500000 Al\n0.500000 0.500000 0.000000 Al\n0.500000 0.000000 0.000000 Al\n0.000000 0.500000 0.000000 Al\n0.326974 0.363418 0.250000 Al\n0.636582 0.963556 0.250000 Al\n0.036444 0.673026 0.250000 Al\n0.636582 0.673026 0.250000 Al\n0.036444 0.363418 0.250000 Al\n0.326974 0.963556 0.250000 Al\n0.673026 0.636582 0.750000 Al\n0.363418 0.036444 0.750000 Al\n0.963556 0.326974 0.750000 Al\n0.363418 0.326974 0.750000 Al\n0.963556 0.636582 0.750000 Al\n0.673026 0.036444 0.750000 Al\n0.162989 0.837011 0.525832 Al\n0.162989 0.325979 0.525832 Al\n0.674021 0.837011 0.525832 Al\n0.837011 0.162989 0.474168 Al\n0.837011 0.674021 0.474168 Al\n0.325979 0.162989 0.474168 Al\n0.837011 0.162989 0.025832 Al\n0.837011 0.674021 0.025832 Al\n0.325979 0.162989 0.025832 Al\n0.162989 0.837011 0.974168 Al\n0.162989 0.325979 0.974168 Al\n0.674021 0.837011 0.974168 Al\n",
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{
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{
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"structure_string": "Zn50 S50\n1.0\n13.636843 0.397040 -0.121859\n0.335776 13.213290 -1.029398\n-0.148336 -1.075739 13.404467\nZn S\n50 50\ndirect\n0.513787 0.874505 0.283121 Zn\n0.461429 0.644850 0.540355 Zn\n0.358508 0.855102 0.604164 Zn\n0.023695 0.367429 0.231238 Zn\n0.487855 0.169740 0.625400 Zn\n0.889315 0.710099 0.923318 Zn\n0.433822 0.364269 0.135738 Zn\n0.978098 0.745393 0.318254 Zn\n0.023627 0.454784 0.525720 Zn\n0.268285 0.361051 0.898067 Zn\n0.069101 0.047108 0.305294 Zn\n0.116193 0.294596 0.918401 Zn\n0.568183 0.962958 0.532775 Zn\n0.811981 0.159976 0.229376 Zn\n0.949844 0.112147 0.781757 Zn\n0.246157 0.721698 0.532819 Zn\n0.151664 0.000056 0.740097 Zn\n0.684101 0.579837 0.919334 Zn\n0.959562 0.231904 0.093819 Zn\n0.732749 0.278412 0.017100 Zn\n0.932980 0.927673 0.533712 Zn\n0.801607 0.791101 0.335318 Zn\n0.484094 0.724595 0.992465 Zn\n0.379974 0.057818 0.815718 Zn\n0.753701 0.964616 0.967893 Zn\n0.004559 0.206162 0.554395 Zn\n0.726172 0.397005 0.376937 Zn\n0.954116 0.842910 0.147564 Zn\n0.500945 0.628566 0.713220 Zn\n0.710581 0.026051 0.796261 Zn\n0.251924 0.160134 0.132500 Zn\n0.684711 0.715241 0.120100 Zn\n0.935202 0.453561 0.765170 Zn\n0.137695 0.624978 0.256140 Zn\n0.396869 0.482025 0.421903 Zn\n0.828460 0.399424 0.943143 Zn\n0.596433 0.570194 0.228521 Zn\n0.108001 0.710502 0.772720 Zn\n0.637486 0.858737 0.779011 Zn\n0.748354 0.283295 0.699344 Zn\n0.332738 0.420540 0.564139 Zn\n0.167243 0.987269 0.973140 Zn\n0.855421 0.394475 0.133608 Zn\n0.888912 0.714005 0.632229 Zn\n0.225092 0.866983 0.239708 Zn\n0.386182 0.677694 0.376135 Zn\n0.619928 0.332789 0.534855 Zn\n0.540948 0.278197 0.859349 Zn\n0.874833 0.589719 0.335675 Zn\n0.470395 0.119912 0.067168 Zn\n0.299788 0.575340 0.031636 S\n0.917657 0.353092 0.608652 S\n0.107668 0.876832 0.834635 S\n0.752240 0.448859 0.795732 S\n0.596768 0.715277 0.847906 S\n0.123332 0.271625 0.100636 S\n0.532982 0.108731 0.778483 S\n0.829399 0.967776 0.395233 S\n0.816931 0.625348 0.031814 S\n0.563657 0.261952 0.024512 S\n0.107200 0.197611 0.419175 S\n0.156870 0.938137 0.405210 S\n0.524777 0.395092 0.749784 S\n0.597022 0.988026 0.042396 S\n0.572783 0.588306 0.054409 S\n0.104413 0.756782 0.164088 S\n0.998343 0.537778 0.215287 S\n0.393043 0.443364 0.991312 S\n0.085947 0.119388 0.881339 S\n0.628315 0.482919 0.498050 S\n0.166617 0.469580 0.635087 S\n0.990824 0.420891 0.917297 S\n0.542098 0.844666 0.625746 S\n0.017400 0.060932 0.625743 S\n0.396061 0.323051 0.693565 S\n0.795598 0.174058 0.816027 S\n0.334119 0.043602 0.971802 S\n0.753097 0.492857 0.253008 S\n0.216653 0.618528 0.665552 S\n0.394843 0.218627 0.202854 S\n0.072639 0.827653 0.453070 S\n0.905560 0.994065 0.268308 S\n0.423121 0.062286 0.484075 S\n0.548832 0.027520 0.385940 S\n0.232405 0.597667 0.385540 S\n0.296372 0.021110 0.669825 S\n0.330175 0.680000 0.942108 S\n0.460114 0.494851 0.265381 S\n0.945247 0.606074 0.494005 S\n0.655708 0.184605 0.578684 S\n0.563671 0.859633 0.102670 S\n0.952487 0.638832 0.770633 S\n0.821726 0.130592 0.061046 S\n0.169886 0.011532 0.157934 S\n0.096458 0.346718 0.383917 S\n0.644768 0.745302 0.297261 S\n0.899311 0.875593 0.994230 S\n0.820212 0.869783 0.631391 S\n0.376531 0.785235 0.255956 S\n0.795962 0.241346 0.379632 S\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.3744663390711613,
"density_atomic": 0.04169627037115764,
"volume": 2398.2960372679404,
"volume_molar": 14.442876320577744,
"formula_full": "Zn50 S50",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
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"energy_per_atom": -3.3071203432,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -305.56203432,
"band_gap": 0.7802,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.408000Z",
"spacegroup": 1
},
{
"id": "mp-10596",
"created_at": "2022-09-04T14:39:15.462607Z",
"structure_string": "Fe1 Ir3\n1.0\n3.790154 0.000000 0.000000\n0.000000 3.790154 0.000000\n0.000000 0.000000 3.790154\nFe Ir\n1 3\ndirect\n0.000000 0.000000 0.000000 Fe\n0.000000 0.500000 0.500000 Ir\n0.500000 0.500000 0.000000 Ir\n0.500000 0.000000 0.500000 Ir\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Fe",
"Ir"
],
"chemical_system": "Fe-Ir",
"density": 19.290181395883785,
"density_atomic": 0.07346651216266391,
"volume": 54.446575483854566,
"volume_molar": 8.197123536593434,
"formula_full": "Fe1 Ir3",
"formula_reduced": "FeIr3",
"formula_anonymous": "AB3",
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"updated_at": "2021-11-28T01:34:33.309000Z",
"spacegroup": 221
},
{
"id": "mp-1187728",
"created_at": "2022-09-04T14:40:25.857772Z",
"structure_string": "V2 I2\n1.0\n2.090576 -3.620983 0.000000\n2.090576 3.620983 0.000000\n0.000000 0.000000 8.460864\nV I\n2 2\ndirect\n0.666667 0.333333 0.852434 V\n0.333333 0.666667 0.352434 V\n0.666667 0.333333 0.522565 I\n0.333333 0.666667 0.022565 I\n",
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"elements": [
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"I"
],
"chemical_system": "I-V",
"density": 4.6109027819813235,
"density_atomic": 0.03122646590570816,
"volume": 128.0964682996293,
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"updated_at": "2021-11-28T01:34:49.754000Z",
"spacegroup": 186
}
]
}