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{
"id": "jvasp-49195",
"created_at": "2022-09-04T14:37:19.730616Z",
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"structure_string": "Sr4 Y2 Ru2 O12\n1.0\n0.000000 5.789497 0.001351\n5.838050 0.000000 0.000000\n0.000000 -5.734679 -8.205827\nSr Y Ru O\n4 2 2 12\ndirect\n0.741320 0.535607 0.249263 Sr\n0.258680 0.035607 0.250737 Sr\n0.741320 0.964393 0.749264 Sr\n0.258680 0.464393 0.750737 Sr\n0.000000 0.000000 0.500000 Y\n0.000000 0.500000 0.000000 Y\n0.500000 0.000000 0.000000 Ru\n0.500000 0.500000 0.500000 Ru\n0.268387 0.699079 0.538402 O\n0.731614 0.199079 0.961598 O\n0.655823 0.728421 0.959785 O\n0.344178 0.228421 0.540216 O\n0.344178 0.271579 0.040216 O\n0.192150 0.018193 0.766270 O\n0.807851 0.981807 0.233730 O\n0.192150 0.481807 0.266270 O\n0.268387 0.800921 0.038402 O\n0.807851 0.518193 0.733730 O\n0.655823 0.771579 0.459785 O\n0.731614 0.300921 0.461598 O\n",
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{
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"structure_string": "K2 Nd2 Ge2 S8\n1.0\n0.000000 6.629967 0.019602\n6.723758 0.000000 0.000000\n0.000000 -2.613391 -8.190989\nK Nd Ge S\n2 2 2 8\ndirect\n0.733211 0.990944 0.935352 K\n0.266790 0.490944 0.064648 K\n0.229615 0.503009 0.553394 Nd\n0.770386 0.003009 0.446606 Nd\n0.781214 0.473377 0.685025 Ge\n0.218786 0.973377 0.314976 Ge\n0.581998 0.469811 0.848172 S\n0.026584 0.232392 0.730751 S\n0.985979 0.744275 0.716297 S\n0.420476 0.919193 0.573663 S\n0.579525 0.419192 0.426338 S\n0.014022 0.244275 0.283703 S\n0.973416 0.732392 0.269250 S\n0.418003 0.969811 0.151828 S\n",
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{
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"created_at": "2022-09-04T14:37:11.150496Z",
"updated_at": "2022-09-04T14:37:11.150517Z",
"structure_string": "Li2 Bi2 Pd4 O8\n1.0\n6.944098 0.000000 0.000000\n0.000000 6.944098 -0.000000\n0.000000 0.000000 4.360159\nLi Bi Pd O\n2 2 4 8\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.000000 0.524999 Bi\n0.000000 0.500000 0.475001 Bi\n0.750000 0.750000 0.000000 Pd\n0.750000 0.250000 0.000000 Pd\n0.250000 0.250000 0.000000 Pd\n0.250000 0.750000 0.000000 Pd\n0.724556 0.500000 0.760417 O\n0.500000 0.275444 0.239583 O\n0.275444 0.500000 0.760417 O\n0.775444 0.000000 0.239583 O\n0.500000 0.724556 0.239583 O\n0.000000 0.775444 0.760417 O\n0.224556 0.000000 0.239583 O\n0.000000 0.224556 0.760417 O\n",
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{
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"created_at": "2022-09-04T14:37:12.539641Z",
"updated_at": "2022-09-04T14:37:12.539662Z",
"structure_string": "Rb2 Ag1 Mo1 Cl6\n1.0\n6.277150 -0.000000 3.624114\n2.092383 5.918153 3.624114\n-0.000000 -0.000000 7.248228\nRb Ag Mo Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Mo\n0.760677 0.239323 0.239322 Cl\n0.239323 0.239323 0.760677 Cl\n0.239323 0.760677 0.760677 Cl\n0.239323 0.760677 0.239323 Cl\n0.760677 0.239323 0.760677 Cl\n0.760677 0.760677 0.239322 Cl\n",
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{
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"created_at": "2022-09-04T14:37:12.538348Z",
"updated_at": "2022-09-04T14:37:12.538377Z",
"structure_string": "Li4 Mn6 O2 F12\n1.0\n5.881925 -0.134997 -0.091293\n0.735741 6.563528 -0.021536\n2.411063 2.670090 7.231839\nLi Mn O F\n4 6 2 12\ndirect\n0.290293 0.876816 0.484904 Li\n0.094575 0.314757 0.085222 Li\n0.905425 0.685243 0.914778 Li\n0.709707 0.123183 0.515096 Li\n0.744429 0.548872 0.655662 Mn\n0.897854 0.812437 0.225489 Mn\n0.379493 0.754760 0.937685 Mn\n0.620507 0.245240 0.062315 Mn\n0.102146 0.187563 0.774511 Mn\n0.255571 0.451128 0.344338 Mn\n0.091033 0.588741 0.133846 O\n0.908967 0.411258 0.866154 O\n0.579179 0.558169 0.129988 F\n0.080409 0.708766 0.448594 F\n0.420821 0.441830 0.870012 F\n0.583171 0.724037 0.443115 F\n0.767473 0.968304 0.989268 F\n0.172839 0.877753 0.732736 F\n0.317886 0.152363 0.282839 F\n0.682114 0.847637 0.717161 F\n0.827161 0.122247 0.267264 F\n0.232527 0.031696 0.010732 F\n0.416829 0.275963 0.556885 F\n0.919592 0.291234 0.551406 F\n",
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{
"id": "jvasp-45407",
"created_at": "2022-09-04T14:37:07.212223Z",
"updated_at": "2022-09-04T14:37:07.212254Z",
"structure_string": "K3 Ta3 B2 O12\n1.0\n4.429886 -7.672789 -0.000000\n4.429886 7.672789 0.000000\n-0.000000 -0.000000 3.931945\nK Ta B O\n3 3 2 12\ndirect\n0.000000 0.595864 0.500001 K\n0.404137 0.404137 0.500001 K\n0.595864 0.000000 0.500001 K\n0.000000 0.246876 0.000000 Ta\n0.753124 0.753124 0.000000 Ta\n0.246876 0.000000 0.000000 Ta\n0.333333 0.666667 0.000000 B\n0.666667 0.333333 0.000000 B\n0.000000 0.819145 0.000000 O\n0.263364 0.000000 0.500001 O\n0.736637 0.736637 0.500001 O\n0.000000 0.263364 0.500001 O\n0.812700 0.316715 0.000000 O\n0.187301 0.504016 0.000000 O\n0.495985 0.683286 0.000000 O\n0.316715 0.812700 0.000000 O\n0.180856 0.180856 0.000000 O\n0.504016 0.187301 0.000000 O\n0.683286 0.495985 0.000000 O\n0.819145 0.000000 0.000000 O\n",
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"formula_full": "K3 Ta3 B2 O12",
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{
"id": "jvasp-30374",
"created_at": "2022-09-04T14:37:19.713120Z",
"updated_at": "2022-09-04T14:37:19.713140Z",
"structure_string": "V3 Fe3 Te2 O16\n1.0\n5.585256 -0.025618 -0.064148\n-2.814059 4.874157 0.004245\n-0.120425 -0.074350 10.605504\nV Fe Te O\n3 3 2 16\ndirect\n0.637655 0.819074 0.235294 V\n0.803197 0.640422 0.721777 V\n0.804783 0.163709 0.722753 V\n0.176218 0.820763 0.213331 Fe\n0.176263 0.355935 0.213344 Fe\n0.362695 0.181061 0.705766 Fe\n0.312372 0.656075 0.509749 Te\n0.665697 0.333142 0.018330 Te\n0.843056 0.679790 0.109890 O\n0.683320 0.341045 0.604813 O\n0.509736 0.009365 0.816059 O\n0.509362 0.499797 0.815794 O\n0.666941 0.833189 0.603962 O\n0.330624 0.165620 0.118071 O\n0.497312 0.514498 0.326003 O\n0.007269 0.003785 0.296441 O\n0.164155 0.322543 0.610345 O\n0.009330 0.004468 0.792021 O\n0.970045 0.484860 0.817643 O\n0.347525 0.674078 0.111060 O\n0.017897 0.509095 0.306810 O\n0.164131 0.840905 0.610594 O\n0.497324 0.983147 0.325961 O\n0.843110 0.163837 0.109895 O\n",
"nsites": 24,
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"elements": [
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{
"id": "jvasp-85269",
"created_at": "2022-09-04T14:37:12.513871Z",
"updated_at": "2022-09-04T14:37:12.513892Z",
"structure_string": "Rb4 Cu2 Br4 Cl4\n1.0\n6.493311 -0.000000 -2.893462\n-0.000000 7.109268 0.000000\n0.105199 -0.000000 8.968732\nRb Cu Br Cl\n4 2 4 4\ndirect\n0.134592 0.500000 0.269183 Rb\n0.634592 0.000000 0.269183 Rb\n0.865408 0.500000 0.730817 Rb\n0.365408 0.000000 0.730817 Rb\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.000000 Cu\n0.156996 0.000000 0.313991 Br\n0.843004 0.000000 0.686009 Br\n0.656996 0.500000 0.313991 Br\n0.343004 0.500000 0.686009 Br\n0.772790 0.227199 0.000000 Cl\n0.227210 0.772801 0.000000 Cl\n0.272790 0.272801 0.000000 Cl\n0.727210 0.727200 0.000000 Cl\n",
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{
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"created_at": "2022-09-04T14:37:12.372464Z",
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"structure_string": "Ba2 Pb4 Br2 F10\n1.0\n5.981559 -0.000000 -0.000000\n0.000000 5.981559 0.000000\n-0.000000 -0.000000 9.751756\nBa Pb Br F\n2 4 2 10\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.000000 Ba\n0.500000 0.000000 0.323579 Pb\n0.000000 0.500000 0.676422 Pb\n0.000000 0.500000 0.277928 Pb\n0.500000 0.000000 0.722072 Pb\n0.000000 0.000000 0.500000 Br\n0.500000 0.500000 0.500000 Br\n0.234694 0.734694 0.811948 F\n0.765306 0.265306 0.811948 F\n0.734694 0.234694 0.188052 F\n0.234694 0.265306 0.811948 F\n0.500000 0.000000 0.962764 F\n0.734694 0.765306 0.188052 F\n0.765306 0.734694 0.811948 F\n0.265306 0.765306 0.188052 F\n0.000000 0.500000 0.037236 F\n0.265306 0.234694 0.188052 F\n",
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"created_at": "2022-09-04T14:37:12.583385Z",
"updated_at": "2022-09-04T14:37:12.583398Z",
"structure_string": "Ba3 Ga2 Ge4 O14\n1.0\n4.342493 -7.521418 0.000000\n4.342493 7.521418 -0.000000\n0.000000 0.000000 5.082448\nBa Ga Ge O\n3 2 4 14\ndirect\n-0.000000 0.571717 0.000000 Ba\n0.571717 -0.000000 0.000000 Ba\n0.428282 0.428282 0.000000 Ba\n0.666667 0.333333 0.500896 Ga\n0.333333 0.666667 0.499105 Ga\n0.756145 0.756145 0.500000 Ge\n-0.000000 0.243855 0.500000 Ge\n0.243855 -0.000000 0.500000 Ge\n0.000000 0.000000 0.000000 Ge\n0.835571 0.282728 0.347963 O\n0.903948 0.794407 0.770037 O\n0.447157 0.164428 0.347963 O\n0.666667 0.333333 0.851330 O\n0.552843 0.717271 0.652037 O\n0.282728 0.835571 0.652037 O\n0.333333 0.666667 0.148671 O\n0.096051 0.890459 0.229963 O\n0.109541 0.205592 0.229963 O\n0.205592 0.109541 0.770037 O\n0.717271 0.552843 0.347963 O\n0.164428 0.447157 0.652037 O\n0.890459 0.096051 0.770037 O\n0.794407 0.903948 0.229963 O\n",
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"structure_string": "H18 C26 N2 O2\n1.0\n3.673133 0.121455 0.000428\n0.871240 8.244315 0.966402\n-0.887696 0.169603 14.632426\nH C N O\n18 26 2 2\ndirect\n0.058972 0.005474 0.930091 H\n0.256489 0.420057 0.359250 H\n0.756489 0.420057 0.859250 H\n0.802770 0.453047 0.222607 H\n0.771983 0.720450 0.495870 H\n0.271985 0.720450 -0.004131 H\n0.010417 0.198168 0.444288 H\n0.510417 0.198169 0.944288 H\n0.049330 0.918873 0.177638 H\n0.302771 0.453046 0.722607 H\n0.026833 0.039400 0.598314 H\n0.526833 0.039400 0.098314 H\n0.258949 0.633434 0.241932 H\n0.758948 0.633434 0.741932 H\n0.307671 0.608910 0.568546 H\n0.807672 0.608911 0.068546 H\n0.558971 0.005474 0.430091 H\n0.549330 0.918873 0.677638 H\n0.170211 0.235156 0.672112 C\n0.217269 0.923522 0.889764 C\n0.717269 0.923523 0.389764 C\n0.737410 0.485690 0.074764 C\n0.237410 0.485689 0.574765 C\n0.239294 0.397736 0.661138 C\n0.838385 0.764037 0.426804 C\n0.739294 0.397737 0.161138 C\n0.653683 0.157566 0.267812 C\n0.153683 0.157565 0.767812 C\n0.670210 0.235156 0.172112 C\n0.338386 0.764037 0.926804 C\n0.035616 0.655297 0.374032 C\n0.101104 0.715023 0.282723 C\n0.155454 0.413664 0.495459 C\n0.655453 0.413664 0.995460 C\n0.783845 0.984650 0.299105 C\n0.283846 0.984650 0.799105 C\n0.095732 0.163011 0.592555 C\n0.595732 0.163012 0.092555 C\n0.601103 0.715023 0.782723 C\n0.085347 0.251246 0.505669 C\n0.585347 0.251247 0.005669 C\n0.980916 0.875774 0.246722 C\n0.480916 0.875774 0.746722 C\n0.535615 0.655297 0.874032 C\n0.655784 0.494288 0.905983 N\n0.155784 0.494288 0.405982 N\n0.528481 0.247373 0.325055 O\n0.028481 0.247373 0.825055 O\n",
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"created_at": "2022-09-04T14:37:12.333985Z",
"updated_at": "2022-09-04T14:37:12.334015Z",
"structure_string": "Ca4 Mg2 Si4 O14\n1.0\n7.868724 0.000000 0.000000\n0.000000 7.868724 -0.000000\n0.000000 -0.000000 5.015291\nCa Mg Si O\n4 2 4 14\ndirect\n0.167711 0.332288 0.495221 Ca\n0.332288 0.832288 0.504779 Ca\n0.667711 0.167711 0.504779 Ca\n0.832288 0.667711 0.495221 Ca\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.641229 0.858770 0.068110 Si\n0.141230 0.641229 0.931890 Si\n0.358770 0.141230 0.068110 Si\n0.858770 0.358770 0.931890 Si\n0.500000 0.000000 0.186650 O\n0.000000 0.500000 0.813350 O\n0.641548 0.858452 0.745568 O\n0.858452 0.358452 0.254432 O\n0.082168 0.816122 0.780526 O\n0.183877 0.082168 0.219474 O\n0.316122 0.582168 0.780526 O\n0.917831 0.183877 0.780526 O\n0.582168 0.683877 0.219474 O\n0.417832 0.316122 0.219474 O\n0.141548 0.641548 0.254432 O\n0.683877 0.417832 0.780526 O\n0.816122 0.917831 0.219474 O\n0.358452 0.141548 0.745568 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Ca",
"Mg",
"Si",
"O"
],
"chemical_system": "Ca-Mg-O-Si",
"density": 2.915710966190264,
"density_atomic": 0.0772870053308195,
"volume": 310.53085699556266,
"volume_molar": 7.791918879794621,
"formula_full": "Ca4 Mg2 Si4 O14",
"formula_reduced": "Ca2MgSi2O7",
"formula_anonymous": "AB2C2D7",
"energy_above_hull": 1.912363465833333,
"spacegroup": 113
}
]
}