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{
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{
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"structure_string": "Al2 Ga2 Cu4 As4 O20\n1.0\n10.395411 0.000000 0.000000\n0.000000 5.761103 0.000000\n0.000000 1.366921 7.345430\nAl Ga Cu As O\n2 2 4 4 20\ndirect\n0.324020 0.812516 0.143572 Al\n0.824020 0.187484 0.856428 Al\n0.677185 0.688330 0.855030 Ga\n0.177185 0.311670 0.144970 Ga\n0.358921 0.339769 0.461245 Cu\n0.858921 0.660231 0.538755 Cu\n0.641417 0.162074 0.539050 Cu\n0.141417 0.837926 0.460950 Cu\n0.608813 0.675574 0.277192 As\n0.108813 0.324426 0.722808 As\n0.388971 0.826076 0.724474 As\n0.888971 0.173924 0.275526 As\n0.704615 0.618675 0.104622 O\n0.204615 0.381325 0.895378 O\n0.298463 0.877794 0.904303 O\n0.798463 0.122206 0.095697 O\n0.538892 0.407573 0.382057 O\n0.038892 0.592427 0.617943 O\n0.460403 0.092255 0.618805 O\n0.960403 0.907745 0.381195 O\n0.281881 0.518627 0.237355 O\n0.781881 0.481373 0.762645 O\n0.722724 0.994851 0.762902 O\n0.222724 0.005149 0.237098 O\n0.695307 0.797246 0.433837 O\n0.195307 0.202754 0.566163 O\n0.303709 0.704379 0.567006 O\n0.803709 0.295621 0.432994 O\n0.487511 0.867041 0.194311 O\n0.987511 0.132959 0.805689 O\n0.507168 0.625843 0.804369 O\n0.007168 0.374157 0.195631 O\n",
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"formula_full": "Al2 Ga2 Cu4 As4 O20",
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{
"id": "mp-643814",
"created_at": "2022-09-04T14:47:57.388548Z",
"structure_string": "Zn4 Si2 H4 O10\n1.0\n-2.586289 4.258051 5.440606\n2.586289 -4.258051 5.440606\n2.586289 4.258051 -5.440606\nZn Si H O\n4 2 4 10\ndirect\n0.866218 0.659318 0.200020 Zn\n0.133782 0.333802 0.793100 Zn\n0.459297 0.659318 0.793100 Zn\n0.540703 0.333802 0.200020 Zn\n0.645984 0.137654 0.491670 Si\n0.354016 0.845686 0.491670 Si\n0.876036 0.318884 0.194920 H\n0.123964 0.318884 0.442849 H\n0.910735 0.852863 0.763598 H\n0.089265 0.852863 0.942128 H\n0.864352 0.067921 0.523516 O\n0.135648 0.659165 0.203569 O\n0.544404 0.067921 0.203569 O\n0.455596 0.659165 0.523516 O\n0.666465 0.471811 0.805346 O\n0.333535 0.138882 0.805346 O\n0.803685 0.465990 0.269674 O\n0.196315 0.465990 0.662305 O\n0.500000 0.910757 0.410757 O\n0.000000 0.973016 0.973016 O\n",
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"formula_full": "Zn4 Si2 H4 O10",
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{
"id": "mp-695941",
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"structure_string": "Ag12 H52 Se4 N16 O20\n1.0\n6.538219 0.000000 0.000000\n0.000000 11.898146 0.000000\n0.000000 0.000000 14.746101\nAg H Se N O\n12 52 4 16 20\ndirect\n0.719557 0.553046 0.612863 Ag\n0.219557 0.946954 0.387137 Ag\n0.280443 0.053046 0.887137 Ag\n0.780443 0.446954 0.112863 Ag\n0.937759 0.751214 0.498803 Ag\n0.437759 0.748786 0.501197 Ag\n0.062241 0.251214 0.001197 Ag\n0.562241 0.248786 0.998803 Ag\n0.227466 0.542690 0.600005 Ag\n0.727466 0.957310 0.399995 Ag\n0.772534 0.042690 0.899995 Ag\n0.272534 0.457310 0.100005 Ag\n0.716483 0.716660 0.874104 H\n0.216483 0.783340 0.125896 H\n0.283517 0.216660 0.625896 H\n0.783517 0.283340 0.374104 H\n0.805871 0.609743 0.918654 H\n0.305871 0.890257 0.081346 H\n0.194129 0.109743 0.581346 H\n0.694129 0.390257 0.418654 H\n0.090833 0.921609 0.643878 H\n0.590833 0.578391 0.356122 H\n0.909167 0.421609 0.856122 H\n0.409167 0.078391 0.143878 H\n0.323346 0.951285 0.627897 H\n0.823346 0.548715 0.372103 H\n0.676654 0.451285 0.872103 H\n0.176654 0.048715 0.127897 H\n0.341015 0.664158 0.743735 H\n0.841015 0.835842 0.256265 H\n0.658985 0.164158 0.756265 H\n0.158985 0.335842 0.243735 H\n0.168908 0.569945 0.776004 H\n0.668908 0.930055 0.223996 H\n0.831092 0.069945 0.723996 H\n0.331092 0.430055 0.276004 H\n0.092784 0.690580 0.727571 H\n0.592784 0.809420 0.272429 H\n0.907216 0.190580 0.772429 H\n0.407216 0.309420 0.227571 H\n0.213666 0.345467 0.505944 H\n0.713666 0.154533 0.494056 H\n0.786334 0.845467 0.994056 H\n0.286334 0.654533 0.005944 H\n0.387749 0.427848 0.459412 H\n0.887749 0.072152 0.540588 H\n0.612251 0.927848 0.040588 H\n0.112251 0.572152 0.959412 H\n0.146435 0.452555 0.437258 H\n0.646435 0.047445 0.562742 H\n0.853565 0.952555 0.062742 H\n0.353565 0.547445 0.937258 H\n0.890204 0.367072 0.677500 H\n0.390204 0.132928 0.322500 H\n0.109796 0.867072 0.822500 H\n0.609796 0.632928 0.177500 H\n0.806242 0.340624 0.572551 H\n0.306242 0.159376 0.427449 H\n0.193758 0.840624 0.927449 H\n0.693758 0.659376 0.072551 H\n0.643124 0.338783 0.659245 H\n0.143124 0.161217 0.340755 H\n0.356876 0.838783 0.840755 H\n0.856876 0.661217 0.159245 H\n0.692328 0.817222 0.687322 Se\n0.192328 0.682778 0.312678 Se\n0.307672 0.317222 0.812678 Se\n0.807672 0.182778 0.187322 Se\n0.689094 0.727523 0.590140 N\n0.189094 0.772477 0.409860 N\n0.310906 0.227523 0.909860 N\n0.810906 0.272477 0.090140 N\n0.201935 0.628324 0.727304 N\n0.701935 0.871676 0.272696 N\n0.798065 0.128324 0.772696 N\n0.298065 0.371676 0.227304 N\n0.244803 0.427000 0.487627 N\n0.744803 0.073000 0.512373 N\n0.755197 0.927000 0.012373 N\n0.255197 0.573000 0.987627 N\n0.771088 0.378414 0.632748 N\n0.271088 0.121586 0.367252 N\n0.228912 0.878414 0.867252 N\n0.728912 0.621586 0.132748 N\n0.573720 0.755425 0.775807 O\n0.073720 0.744575 0.224193 O\n0.426280 0.255425 0.724193 O\n0.926280 0.244575 0.275807 O\n0.937679 0.841026 0.718500 O\n0.437679 0.658974 0.281500 O\n0.062321 0.341026 0.781500 O\n0.562321 0.158974 0.218500 O\n0.580852 0.941766 0.666115 O\n0.080852 0.558234 0.333885 O\n0.419148 0.441766 0.833885 O\n0.919148 0.058234 0.166115 O\n0.783295 0.690897 0.930702 O\n0.283295 0.809103 0.069298 O\n0.216705 0.190897 0.569298 O\n0.716705 0.309103 0.430702 O\n0.183277 0.965864 0.604116 O\n0.683277 0.534136 0.395884 O\n0.816723 0.465864 0.895884 O\n0.316723 0.034136 0.104116 O\n",
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"volume": 1147.138778893257,
"volume_molar": 6.642529997836261,
"formula_full": "Ag12 H52 Se4 N16 O20",
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{
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"structure_string": "Li8 Fe2 O6 F2\n1.0\n5.172149 0.000000 0.000000\n1.795184 4.901127 0.000000\n0.997929 2.396535 7.643609\nLi Fe O F\n8 2 6 2\ndirect\n0.215183 0.829372 0.270247 Li\n0.756308 0.960008 0.054031 Li\n0.754849 0.501328 0.921169 Li\n0.767588 0.737882 0.494529 Li\n0.232412 0.262118 0.505471 Li\n0.245151 0.498672 0.078831 Li\n0.243692 0.039992 0.945969 Li\n0.784817 0.170628 0.729753 Li\n0.218064 0.597055 0.739846 Fe\n0.781936 0.402945 0.260154 Fe\n0.990297 0.431242 0.683111 O\n0.492252 0.307900 0.885953 O\n0.017153 0.818537 0.879324 O\n0.982847 0.181463 0.120676 O\n0.507748 0.692100 0.114047 O\n0.009703 0.568758 0.316889 O\n0.342668 0.832403 0.508787 F\n0.657332 0.167597 0.491213 F\n",
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{
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{
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"structure_string": "Li5 Mn1 Co2 O8\n1.0\n2.939370 0.000000 0.000000\n0.000000 5.044631 0.000000\n0.000000 2.020298 9.560380\nLi Mn Co O\n5 1 2 8\ndirect\n0.000000 0.732167 0.751305 Li\n0.500000 0.002747 0.499375 Li\n0.000000 0.255023 0.252719 Li\n0.500000 0.495753 0.993554 Li\n0.500000 0.262352 0.753367 Li\n0.000000 0.011586 0.991930 Mn\n0.000000 0.493585 0.511662 Co\n0.500000 0.735539 0.251855 Co\n0.000000 0.169452 0.609099 O\n0.500000 0.387941 0.374516 O\n0.000000 0.648080 0.127792 O\n0.500000 0.889859 0.889309 O\n0.000000 0.353327 0.883787 O\n0.500000 0.625743 0.615490 O\n0.000000 0.836605 0.378105 O\n0.500000 0.100240 0.116136 O\n",
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{
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"structure_string": "Tc4 Ag4 O8\n1.0\n-3.023049 3.023049 5.965582\n3.023049 -3.023049 5.965582\n3.023049 3.023049 -5.965582\nTc Ag O\n4 4 8\ndirect\n0.375000 0.125000 0.250000 Tc\n0.875000 0.125000 0.750000 Tc\n0.875000 0.125000 0.250000 Tc\n0.875000 0.625000 0.750000 Tc\n0.875000 0.625000 0.250000 Ag\n0.375000 0.625000 0.750000 Ag\n0.375000 0.625000 0.250000 Ag\n0.375000 0.125000 0.750000 Ag\n0.177894 0.376364 0.198470 O\n0.177894 0.979423 0.801530 O\n0.126364 0.427894 0.698470 O\n0.572106 0.873636 0.301530 O\n0.729423 0.427894 0.301530 O\n0.572106 0.270577 0.698470 O\n0.623636 0.822106 0.801530 O\n0.020577 0.822106 0.198470 O\n",
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{
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"structure_string": "Nb1 Zn1 Pb2 O6\n1.0\n5.111439 -2.884426 0.000000\n5.111439 2.884426 0.000000\n3.483735 0.000000 4.723380\nNb Zn Pb O\n1 1 2 6\ndirect\n0.489782 0.489782 0.489782 Nb\n0.987541 0.987541 0.987541 Zn\n0.756446 0.756446 0.756446 Pb\n0.260372 0.260372 0.260372 Pb\n0.722776 0.722776 0.215046 O\n0.233866 0.233866 0.698530 O\n0.722776 0.215046 0.722776 O\n0.233866 0.698530 0.233866 O\n0.215046 0.722776 0.722776 O\n0.698530 0.233866 0.233866 O\n",
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{
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"structure_string": "Li12 Ti8 Cr4 O24\n1.0\n-3.549106 -5.653322 -0.007488\n6.099972 -2.803939 -0.006602\n-2.570662 2.327734 10.059473\nLi Ti Cr O\n12 8 4 24\ndirect\n0.708608 0.209869 0.876266 Li\n0.457308 0.956615 0.623465 Li\n0.208172 0.706242 0.374106 Li\n0.958277 0.459842 0.126070 Li\n0.369915 0.882340 0.876263 Li\n0.118417 0.632872 0.624388 Li\n0.869223 0.384076 0.375490 Li\n0.619361 0.134522 0.126603 Li\n0.047841 0.534154 0.874879 Li\n0.797426 0.284371 0.623774 Li\n0.546920 0.032665 0.373535 Li\n0.297651 0.782126 0.124978 Li\n0.746341 0.748450 0.754132 Ti\n0.490536 0.490051 0.500730 Ti\n0.236063 0.236833 0.251634 Ti\n0.993053 0.996185 0.005655 Ti\n0.676924 0.677716 0.998869 Ti\n0.421322 0.418926 0.745065 Ti\n0.171559 0.169292 0.493904 Ti\n0.931057 0.929669 0.249543 Ti\n0.084128 0.084414 0.750725 Cr\n0.831437 0.831101 0.499529 Cr\n0.584175 0.584244 0.250542 Cr\n0.333814 0.333426 0.999916 Cr\n0.051444 0.826022 0.814317 O\n0.799287 0.574594 0.564657 O\n0.550749 0.326890 0.315373 O\n0.301489 0.077099 0.063832 O\n0.368156 0.589818 0.934299 O\n0.116138 0.341960 0.686253 O\n0.863292 0.088900 0.436174 O\n0.616626 0.840305 0.184610 O\n0.724450 0.483147 0.813670 O\n0.477857 0.229740 0.564461 O\n0.235020 0.975665 0.315637 O\n0.977892 0.731032 0.063638 O\n0.687348 0.937605 0.935172 O\n0.443258 0.683953 0.685576 O\n0.188807 0.436630 0.437110 O\n0.931939 0.188759 0.184181 O\n0.385107 0.160460 0.813291 O\n0.132141 0.909729 0.564982 O\n0.886056 0.661071 0.314463 O\n0.633530 0.413593 0.064381 O\n0.032364 0.256821 0.936461 O\n0.783547 0.007384 0.686008 O\n0.531097 0.754448 0.436090 O\n0.282872 0.504383 0.185304 O\n",
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"elements": [
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"O"
],
"chemical_system": "Cr-Li-O-Ti",
"density": 3.9327583716779757,
"density_atomic": 0.10742923119112782,
"volume": 446.8057666223357,
"volume_molar": 5.605681706207116,
"formula_full": "Li12 Ti8 Cr4 O24",
"formula_reduced": "Li3Ti2CrO6",
"formula_anonymous": "AB2C3D6",
"energy": -375.99259676,
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"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -351.50859676,
"band_gap": 0.0,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:38:18.462000Z",
"spacegroup": 12
},
{
"id": "mp-1206265",
"created_at": "2022-09-04T14:47:57.417007Z",
"structure_string": "La2 Si2 I2\n1.0\n2.108059 -3.651265 0.000000\n2.108059 3.651265 0.000000\n0.000000 0.000000 12.164758\nLa Si I\n2 2 2\ndirect\n0.000000 0.000000 0.170497 La\n0.000000 0.000000 0.829503 La\n0.333333 0.666667 0.006673 Si\n0.666667 0.333333 0.993327 Si\n0.333333 0.666667 0.649325 I\n0.666667 0.333333 0.350675 I\n",
"nsites": 6,
"nelements": 3,
"elements": [
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"Si",
"I"
],
"chemical_system": "I-La-Si",
"density": 5.212095393143225,
"density_atomic": 0.03203993786657907,
"volume": 187.26628075825994,
"volume_molar": 18.79573170546535,
"formula_full": "La2 Si2 I2",
"formula_reduced": "LaSiI",
"formula_anonymous": "ABC",
"energy": -31.23923928,
"energy_per_atom": -5.20653988,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -30.62323928,
"band_gap": 0.0,
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"total_magnetization": 0.0004274,
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"updated_at": "2021-11-28T01:38:15.783000Z",
"spacegroup": 164
},
{
"id": "mp-1222297",
"created_at": "2022-09-04T14:47:57.421427Z",
"structure_string": "Li1 Tb1 S2\n1.0\n6.294873 -1.964869 0.000000\n6.294873 1.964869 0.000000\n5.681562 0.000000 3.347534\nLi Tb S\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Tb\n0.250432 0.250432 0.250432 S\n0.749568 0.749568 0.749568 S\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"Tb",
"S"
],
"chemical_system": "Li-S-Tb",
"density": 4.61205497760403,
"density_atomic": 0.04830414791815326,
"volume": 82.80862353224025,
"volume_molar": 12.46712967632498,
"formula_full": "Li1 Tb1 S2",
"formula_reduced": "LiTbS2",
"formula_anonymous": "ABC2",
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"energy_uncorrected": -22.17487459,
"band_gap": 2.055400000000001,
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"total_magnetization": 3.13e-05,
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"updated_at": "2021-11-28T01:38:16.935000Z",
"spacegroup": 166
}
]
}