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{
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{
"id": "mp-5756",
"created_at": "2022-09-04T14:42:51.453034Z",
"structure_string": "Cu6 P2 Se8\n1.0\n6.430702 0.000000 0.000000\n0.000000 6.729318 0.000000\n0.000000 0.000000 7.753373\nCu P Se\n6 2 8\ndirect\n0.009261 0.823504 0.253917 Cu\n0.509261 0.176496 0.246083 Cu\n0.509261 0.176496 0.753917 Cu\n0.009261 0.823504 0.746083 Cu\n0.997090 0.346527 0.000000 Cu\n0.497090 0.653473 0.500000 Cu\n0.499858 0.671987 0.000000 P\n0.999858 0.328013 0.500000 P\n0.358259 0.320598 0.500000 Se\n0.858259 0.679402 0.000000 Se\n0.874740 0.646701 0.500000 Se\n0.374740 0.353299 0.000000 Se\n0.382405 0.836603 0.243322 Se\n0.882405 0.163397 0.256678 Se\n0.882405 0.163397 0.743322 Se\n0.382405 0.836603 0.756678 Se\n",
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"spacegroup": 31
},
{
"id": "mp-1227288",
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"structure_string": "Ce2 In3 Cu1\n1.0\n0.000000 0.000000 -3.688883\n-2.420887 -4.196086 0.000000\n-7.284924 4.209069 0.000000\nCe In Cu\n2 3 1\ndirect\n0.000000 0.000017 0.013267 Ce\n0.000000 0.500165 0.492350 Ce\n0.500000 0.499918 0.836002 In\n0.500000 0.499641 0.180424 In\n0.500000 0.000179 0.649185 In\n0.500000 0.999881 0.328772 Cu\n",
"nsites": 6,
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},
{
"id": "mp-1200188",
"created_at": "2022-09-04T14:46:16.609378Z",
"structure_string": "Re4 Ir4 Br24 N20 Cl4\n1.0\n8.378741 0.000000 0.000000\n0.100105 11.430909 0.000000\n0.245663 3.875395 15.640261\nRe Ir Br N Cl\n4 4 24 20 4\ndirect\n0.757895 0.216014 0.858639 Re\n0.242105 0.783986 0.141361 Re\n0.754430 0.198950 0.363083 Re\n0.245570 0.801050 0.636917 Re\n0.731305 0.728903 0.865383 Ir\n0.268695 0.271097 0.134617 Ir\n0.729650 0.716664 0.381150 Ir\n0.270350 0.283336 0.618850 Ir\n0.752559 0.021905 0.972671 Br\n0.247441 0.978095 0.027329 Br\n0.775115 0.333010 0.964497 Br\n0.224885 0.666990 0.035503 Br\n0.466885 0.223787 0.862609 Br\n0.533115 0.776213 0.137391 Br\n0.743199 0.090765 0.752327 Br\n0.256801 0.909235 0.247673 Br\n0.048408 0.202917 0.850243 Br\n0.951592 0.797083 0.149757 Br\n0.759927 0.399365 0.741606 Br\n0.240073 0.600635 0.258394 Br\n0.973105 0.338334 0.361464 Br\n0.026895 0.661666 0.638536 Br\n0.738790 0.155294 0.518564 Br\n0.261210 0.844706 0.481436 Br\n0.551308 0.355644 0.352947 Br\n0.448692 0.644356 0.647053 Br\n0.770527 0.244068 0.203878 Br\n0.229473 0.755932 0.796122 Br\n0.950951 0.033232 0.370635 Br\n0.049049 0.966768 0.629365 Br\n0.543635 0.049667 0.360695 Br\n0.456365 0.950333 0.639305 Br\n0.717362 0.792052 0.757098 N\n0.282638 0.207948 0.242902 N\n0.540486 0.772849 0.917668 N\n0.459514 0.227151 0.082332 N\n0.630980 0.568159 0.876016 N\n0.369020 0.431841 0.123984 N\n0.935983 0.624596 0.862494 N\n0.064017 0.375404 0.137506 N\n0.869134 0.827444 0.909439 N\n0.130866 0.172556 0.090561 N\n0.756206 0.855129 0.308301 N\n0.243794 0.144871 0.691699 N\n0.755780 0.601577 0.317080 N\n0.244220 0.398423 0.682920 N\n0.511538 0.702569 0.406416 N\n0.488462 0.297431 0.593584 N\n0.767524 0.762618 0.490546 N\n0.232476 0.237382 0.509454 N\n0.977125 0.671060 0.403851 N\n0.022875 0.328940 0.596149 N\n0.772773 0.615516 0.026627 Cl\n0.227227 0.384484 0.973373 Cl\n0.730978 0.515278 0.498148 Cl\n0.269022 0.484722 0.501852 Cl\n",
"nsites": 56,
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"elements": [
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],
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"density": 4.2715222540768885,
"density_atomic": 0.037383890637549363,
"volume": 1497.9714268624605,
"volume_molar": 16.108919262542468,
"formula_full": "Re4 Ir4 Br24 N20 Cl4",
"formula_reduced": "ReIrBr6N5Cl",
"formula_anonymous": "ABCD5E6",
"energy": -242.90291673,
"energy_per_atom": -4.337552084464286,
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"updated_at": "2021-11-28T01:37:31.811000Z",
"spacegroup": 2
},
{
"id": "mp-20911",
"created_at": "2022-09-04T14:42:15.820293Z",
"structure_string": "La1 In5 Ir1\n1.0\n4.744975 0.000000 0.000000\n0.000000 4.744975 0.000000\n0.000000 0.000000 7.681477\nLa In Ir\n1 5 1\ndirect\n0.000000 0.000000 0.000000 La\n0.500000 0.000000 0.693805 In\n0.000000 0.500000 0.693805 In\n0.500000 0.500000 0.000000 In\n0.000000 0.500000 0.306195 In\n0.500000 0.000000 0.306195 In\n0.000000 0.000000 0.500000 Ir\n",
"nsites": 7,
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"elements": [
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"In",
"Ir"
],
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"density": 8.691345888455912,
"density_atomic": 0.04047486867536366,
"volume": 172.9468242663077,
"volume_molar": 14.87871599609555,
"formula_full": "La1 In5 Ir1",
"formula_reduced": "LaIn5Ir",
"formula_anonymous": "ABC5",
"energy": -30.36250968,
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"updated_at": "2021-11-28T01:35:41.128000Z",
"spacegroup": 123
},
{
"id": "mp-1094021",
"created_at": "2022-09-04T14:45:52.660075Z",
"structure_string": "Zn6 Ga12 S24\n1.0\n-0.028966 0.054135 -6.394260\n5.772719 -10.788866 2.430692\n-12.888021 0.008101 1.981784\nZn Ga S\n6 12 24\ndirect\n0.124479 0.874479 0.748959 Zn\n0.875521 0.125521 0.251041 Zn\n0.293539 0.043539 0.087079 Zn\n0.706461 0.956461 0.912921 Zn\n0.464977 0.214976 0.429953 Zn\n0.535023 0.785023 0.570047 Zn\n0.533792 0.160244 0.746449 Ga\n0.712657 0.586205 0.746449 Ga\n0.466208 0.839756 0.253551 Ga\n0.287343 0.413795 0.253551 Ga\n0.701227 0.324240 0.081511 Ga\n0.880285 0.757271 0.081511 Ga\n0.298773 0.675760 0.918489 Ga\n0.119715 0.242729 0.918489 Ga\n0.860936 0.514571 0.405061 Ga\n0.044125 0.890490 0.405061 Ga\n0.139064 0.485429 0.594939 Ga\n0.955875 0.109510 0.594939 Ga\n0.484043 0.969785 0.736229 S\n0.752186 0.766444 0.736229 S\n0.515957 0.030215 0.263771 S\n0.247814 0.233556 0.263771 S\n0.659927 0.145526 0.086418 S\n0.926491 0.940892 0.086418 S\n0.340073 0.854474 0.913582 S\n0.073509 0.059108 0.913582 S\n0.846455 0.341520 0.432530 S\n0.086074 0.091010 0.432530 S\n0.153545 0.658480 0.567470 S\n0.913926 0.908990 0.567470 S\n0.983549 0.488909 0.237258 S\n0.753709 0.748350 0.237258 S\n0.016451 0.511091 0.762742 S\n0.246291 0.251650 0.762742 S\n0.814255 0.318921 0.917257 S\n0.603002 0.598336 0.917257 S\n0.185745 0.681079 0.082743 S\n0.396998 0.401664 0.082743 S\n0.660196 0.180104 0.599208 S\n0.439012 0.419104 0.599208 S\n0.339804 0.819896 0.400792 S\n0.560988 0.580896 0.400792 S\n",
"nsites": 42,
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"elements": [
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"Ga",
"S"
],
"chemical_system": "Ga-S-Zn",
"density": 3.7412562912712914,
"density_atomic": 0.04734479206622369,
"volume": 887.1091870305895,
"volume_molar": 12.719753318541372,
"formula_full": "Zn6 Ga12 S24",
"formula_reduced": "Zn(GaS2)2",
"formula_anonymous": "AB2C4",
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"spacegroup": 15
},
{
"id": "mp-1190348",
"created_at": "2022-09-04T14:40:00.256688Z",
"structure_string": "Na2 B6 H16\n1.0\n0.000000 0.000000 -4.684846\n0.000000 -5.750120 0.000000\n-8.150837 0.000000 0.000000\nNa B H\n2 6 16\ndirect\n0.590106 0.549051 0.500000 Na\n0.090106 0.450949 0.000000 Na\n0.095847 0.257246 0.609125 B\n0.095847 0.257246 0.390875 B\n0.595847 0.742754 0.890875 B\n0.595847 0.742754 0.109125 B\n0.193287 0.999857 0.500000 B\n0.693287 0.000143 0.000000 B\n0.858863 0.285973 0.665000 H\n0.858863 0.285973 0.335000 H\n0.358863 0.714027 0.835000 H\n0.358863 0.714027 0.165000 H\n0.276801 0.380056 0.670941 H\n0.276801 0.380056 0.329059 H\n0.776801 0.619944 0.829059 H\n0.776801 0.619944 0.170941 H\n0.159663 0.059813 0.669883 H\n0.159663 0.059813 0.330117 H\n0.659663 0.940187 0.830117 H\n0.659663 0.940187 0.169883 H\n0.444930 0.951956 0.500000 H\n0.944930 0.048044 0.000000 H\n0.032890 0.834280 0.500000 H\n0.532890 0.165720 0.000000 H\n",
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{
"id": "mp-1163",
"created_at": "2022-09-04T14:47:22.355842Z",
"structure_string": "U2 Be26\n1.0\n0.000000 5.073262 5.073262\n5.073262 0.000000 5.073262\n5.073262 5.073262 0.000000\nU Be\n2 26\ndirect\n0.750000 0.750000 0.750000 U\n0.250000 0.250000 0.250000 U\n0.707581 0.059664 0.292419 Be\n0.059664 0.707581 0.940336 Be\n0.000000 0.000000 0.000000 Be\n0.500000 0.500000 0.500000 Be\n0.940336 0.292419 0.059664 Be\n0.792419 0.440336 0.559664 Be\n0.440336 0.792419 0.207581 Be\n0.207581 0.440336 0.792419 Be\n0.792419 0.559664 0.207581 Be\n0.440336 0.559664 0.792419 Be\n0.207581 0.792419 0.559664 Be\n0.059664 0.940336 0.292419 Be\n0.292419 0.059664 0.940336 Be\n0.940336 0.707581 0.292419 Be\n0.940336 0.059664 0.707581 Be\n0.292419 0.707581 0.059664 Be\n0.707581 0.940336 0.059664 Be\n0.707581 0.292419 0.940336 Be\n0.059664 0.292419 0.707581 Be\n0.559664 0.792419 0.440336 Be\n0.559664 0.207581 0.792419 Be\n0.792419 0.207581 0.440336 Be\n0.559664 0.440336 0.207581 Be\n0.207581 0.559664 0.440336 Be\n0.440336 0.207581 0.559664 Be\n0.292419 0.940336 0.707581 Be\n",
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"volume": 261.15110606061,
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"formula_full": "U2 Be26",
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{
"id": "mp-1110893",
"created_at": "2022-09-04T14:46:20.926057Z",
"structure_string": "K2 Na1 Nd1 Cl6\n1.0\n0.000000 5.460416 5.460416\n5.460416 0.000000 5.460416\n5.460416 5.460416 0.000000\nK Na Nd Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Nd\n0.750838 0.249162 0.249162 Cl\n0.249162 0.249162 0.750838 Cl\n0.249162 0.750838 0.750838 Cl\n0.249162 0.750838 0.249162 Cl\n0.750838 0.249162 0.750838 Cl\n0.750838 0.750838 0.249162 Cl\n",
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"formula_full": "K2 Na1 Nd1 Cl6",
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{
"id": "mp-1105212",
"created_at": "2022-09-04T14:41:46.017027Z",
"structure_string": "Rb4 Ag2 P2 S8\n1.0\n6.724371 0.000000 0.000000\n-2.536923 6.563032 0.000000\n-3.257007 -2.429473 10.380441\nRb Ag P S\n4 2 2 8\ndirect\n0.849363 0.728743 0.100483 Rb\n0.150637 0.271257 0.899517 Rb\n0.440770 0.978031 0.687825 Rb\n0.559230 0.021969 0.312175 Rb\n0.779457 0.587320 0.416820 Ag\n0.220543 0.412680 0.583180 Ag\n0.866528 0.642811 0.732486 P\n0.133472 0.357189 0.267514 P\n0.146808 0.767967 0.897346 S\n0.853192 0.232033 0.102654 S\n0.572960 0.559694 0.779702 S\n0.427040 0.440306 0.220298 S\n0.875356 0.860853 0.621052 S\n0.124644 0.139147 0.378948 S\n0.851125 0.374817 0.626162 S\n0.148875 0.625183 0.373838 S\n",
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{
"id": "mp-1211758",
"created_at": "2022-09-04T14:41:26.648041Z",
"structure_string": "K4 Nd8 Br20\n1.0\n7.588030 0.000000 0.000000\n0.000000 9.180636 0.000000\n0.000000 0.035372 14.235560\nK Nd Br\n4 8 20\ndirect\n0.054565 0.495961 0.332462 K\n0.945435 0.504039 0.667538 K\n0.554565 0.504039 0.167538 K\n0.445435 0.495961 0.832462 K\n0.104246 0.991086 0.343708 Nd\n0.895754 0.008914 0.656292 Nd\n0.604246 0.008914 0.156292 Nd\n0.395754 0.991086 0.843708 Nd\n0.032726 0.203588 0.998906 Nd\n0.967274 0.796412 0.001094 Nd\n0.532726 0.796412 0.501094 Nd\n0.467274 0.203588 0.498906 Nd\n0.173069 0.526199 0.078981 Br\n0.826931 0.473801 0.921019 Br\n0.673069 0.473801 0.421019 Br\n0.326931 0.526199 0.578981 Br\n0.851414 0.252657 0.183978 Br\n0.148586 0.747343 0.816022 Br\n0.351414 0.747343 0.316022 Br\n0.648586 0.252657 0.683978 Br\n0.340108 0.239523 0.294138 Br\n0.659892 0.760477 0.705862 Br\n0.840108 0.760477 0.205862 Br\n0.159892 0.239523 0.794138 Br\n0.452694 0.211466 0.998950 Br\n0.547306 0.788534 0.001050 Br\n0.952694 0.788534 0.501050 Br\n0.047306 0.211466 0.498950 Br\n0.692883 0.024229 0.366369 Br\n0.307117 0.975771 0.633631 Br\n0.192883 0.975771 0.133631 Br\n0.807117 0.024229 0.866369 Br\n",
"nsites": 32,
"nelements": 3,
"elements": [
"K",
"Nd",
"Br"
],
"chemical_system": "Br-K-Nd",
"density": 4.869991949552227,
"density_atomic": 0.03226811636316417,
"volume": 991.6909818922605,
"volume_molar": 18.662820885555636,
"formula_full": "K4 Nd8 Br20",
"formula_reduced": "KNd2Br5",
"formula_anonymous": "AB2C5",
"energy": -138.78137658,
"energy_per_atom": -4.336918018125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -128.10137658,
"band_gap": 0.4337,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001025,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:22.334000Z",
"spacegroup": 14
},
{
"id": "mp-1220448",
"created_at": "2022-09-04T14:46:31.502587Z",
"structure_string": "Nd2 In3 Ni1\n1.0\n0.000000 0.000000 -3.828984\n-2.384834 -4.130044 0.000000\n-7.171363 4.139776 0.000000\nNd In Ni\n2 3 1\ndirect\n0.000000 0.999982 0.028252 Nd\n0.000000 0.500059 0.484921 Nd\n0.500000 0.499960 0.836160 In\n0.500000 0.499946 0.181524 In\n0.500000 0.999993 0.644228 In\n0.500000 0.999861 0.324915 Ni\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Nd",
"In",
"Ni"
],
"chemical_system": "In-Nd-Ni",
"density": 7.595303977581069,
"density_atomic": 0.039680086546493853,
"volume": 151.20934761494775,
"volume_molar": 15.176732926083094,
"formula_full": "Nd2 In3 Ni1",
"formula_reduced": "Nd2In3Ni",
"formula_anonymous": "AB2C3",
"energy": -26.020744359999995,
"energy_per_atom": -4.336790726666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.020744359999995,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0134083,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:33.383000Z",
"spacegroup": 25
},
{
"id": "mp-1185229",
"created_at": "2022-09-04T14:46:15.674066Z",
"structure_string": "Li1 Ce2 Ga1\n1.0\n0.000000 3.641048 3.641048\n3.641048 0.000000 3.641048\n3.641048 3.641048 0.000000\nLi Ce Ga\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.750000 0.750000 0.750000 Ce\n0.250000 0.250000 0.250000 Ce\n0.500000 0.500000 0.500000 Ga\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"Ce",
"Ga"
],
"chemical_system": "Ce-Ga-Li",
"density": 6.138772931682435,
"density_atomic": 0.041433420045105605,
"volume": 96.54042547406141,
"volume_molar": 14.534500780877188,
"formula_full": "Li1 Ce2 Ga1",
"formula_reduced": "LiCe2Ga",
"formula_anonymous": "ABC2",
"energy": -17.3467072,
"energy_per_atom": -4.3366768,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -17.3467072,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.1285345,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:30.337000Z",
"spacegroup": 225
}
]
}