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{
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"results": [
{
"id": "mp-766406",
"created_at": "2022-09-04T14:39:06.911139Z",
"structure_string": "Li12 V4 Si12 O36\n1.0\n5.375572 0.000000 0.000000\n0.000000 11.799326 0.000000\n0.000000 0.000000 12.739113\nLi V Si O\n12 4 12 36\ndirect\n0.829218 0.937667 0.000000 Li\n0.180287 0.602600 0.000000 Li\n0.841159 0.141806 0.000000 Li\n0.326263 0.400630 0.000000 Li\n0.326559 0.833513 0.753603 Li\n0.673441 0.333513 0.746397 Li\n0.170782 0.437667 0.500000 Li\n0.673737 0.900630 0.500000 Li\n0.158841 0.641806 0.500000 Li\n0.819713 0.102600 0.500000 Li\n0.673441 0.333513 0.253603 Li\n0.326559 0.833513 0.246397 Li\n0.873404 0.044321 0.773566 V\n0.126596 0.544321 0.726434 V\n0.126596 0.544321 0.273566 V\n0.873404 0.044321 0.226434 V\n0.350616 0.164164 0.886711 Si\n0.639631 0.537463 0.883034 Si\n0.836883 0.762939 0.811147 Si\n0.163117 0.262939 0.688853 Si\n0.360369 0.037463 0.616966 Si\n0.649384 0.664164 0.613289 Si\n0.649384 0.664164 0.386711 Si\n0.360369 0.037463 0.383034 Si\n0.163117 0.262939 0.311147 Si\n0.836883 0.762939 0.188853 Si\n0.639631 0.537463 0.116966 Si\n0.350616 0.164164 0.113289 Si\n0.724724 0.484816 0.000000 O\n0.364210 0.238901 0.000000 O\n0.089918 0.096138 0.890683 O\n0.604718 0.093856 0.878130 O\n0.692288 0.674893 0.891666 O\n0.340151 0.513556 0.873920 O\n0.813024 0.476728 0.796024 O\n0.344515 0.265837 0.796247 O\n0.837098 0.890056 0.855914 O\n0.108655 0.708965 0.786839 O\n0.891345 0.208965 0.713161 O\n0.162902 0.390056 0.644086 O\n0.655485 0.765837 0.703753 O\n0.186976 0.976728 0.703976 O\n0.659849 0.013556 0.626080 O\n0.307712 0.174893 0.608334 O\n0.395282 0.593856 0.621870 O\n0.910082 0.596138 0.609317 O\n0.635790 0.738901 0.500000 O\n0.275276 0.984816 0.500000 O\n0.910082 0.596138 0.390683 O\n0.395282 0.593856 0.378130 O\n0.307712 0.174893 0.391666 O\n0.659849 0.013556 0.373920 O\n0.186976 0.976728 0.296024 O\n0.655485 0.765837 0.296247 O\n0.162902 0.390056 0.355914 O\n0.891345 0.208965 0.286839 O\n0.108655 0.708965 0.213161 O\n0.837098 0.890056 0.144086 O\n0.344515 0.265837 0.203753 O\n0.813024 0.476728 0.203976 O\n0.340151 0.513556 0.126080 O\n0.692288 0.674893 0.108334 O\n0.604718 0.093856 0.121870 O\n0.089918 0.096138 0.109317 O\n",
"nsites": 64,
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"elements": [
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"Si",
"O"
],
"chemical_system": "Li-O-Si-V",
"density": 2.4662202128085826,
"density_atomic": 0.07920614939662043,
"volume": 808.0180704091993,
"volume_molar": 7.60312274473092,
"formula_full": "Li12 V4 Si12 O36",
"formula_reduced": "Li3V(SiO3)3",
"formula_anonymous": "AB3C3D9",
"energy": -484.55685052,
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"energy_uncorrected": -453.02485052,
"band_gap": 1.9627,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 7.99998,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.444000Z",
"spacegroup": 31
},
{
"id": "mp-1183856",
"created_at": "2022-09-04T14:39:06.912227Z",
"structure_string": "Dy2 Er6\n1.0\n3.588690 -6.215793 0.000000\n3.588690 6.215793 0.000000\n0.000000 0.000000 5.612627\nDy Er\n2 6\ndirect\n0.333333 0.666667 0.750000 Dy\n0.666667 0.333333 0.250000 Dy\n0.166248 0.332496 0.250000 Er\n0.667504 0.833752 0.250000 Er\n0.166248 0.833752 0.250000 Er\n0.833752 0.667504 0.750000 Er\n0.332496 0.166248 0.750000 Er\n0.833752 0.166248 0.750000 Er\n",
"nsites": 8,
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"elements": [
"Dy",
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],
"chemical_system": "Dy-Er",
"density": 8.810481516244963,
"density_atomic": 0.03194929818286112,
"volume": 250.39673654839527,
"volume_molar": 18.84905491673841,
"formula_full": "Dy2 Er6",
"formula_reduced": "DyEr3",
"formula_anonymous": "AB3",
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:30.920000Z",
"spacegroup": 194
},
{
"id": "mp-1044485",
"created_at": "2022-09-04T14:39:06.914244Z",
"structure_string": "Pr2 Ti4 Zn2 O12\n1.0\n5.380510 0.000000 0.000000\n0.000000 5.640589 0.000000\n0.000000 0.000000 7.719763\nPr Ti Zn O\n2 4 2 12\ndirect\n0.014623 0.690084 0.000000 Pr\n0.514623 0.309916 0.500000 Pr\n0.004154 0.226868 0.748370 Ti\n0.004154 0.226868 0.251630 Ti\n0.504154 0.773132 0.248370 Ti\n0.504154 0.773132 0.751630 Ti\n0.506271 0.295721 0.000000 Zn\n0.006271 0.704279 0.500000 Zn\n0.078350 0.234012 0.500000 O\n0.203180 0.957755 0.797058 O\n0.203180 0.957755 0.202942 O\n0.306234 0.443118 0.194848 O\n0.306234 0.443118 0.805152 O\n0.373379 0.727366 0.500000 O\n0.578350 0.765988 0.000000 O\n0.703180 0.042245 0.702942 O\n0.703180 0.042245 0.297058 O\n0.806234 0.556882 0.694848 O\n0.806234 0.556882 0.305152 O\n0.873379 0.272634 0.000000 O\n",
"nsites": 20,
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"elements": [
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"Ti",
"Zn",
"O"
],
"chemical_system": "O-Pr-Ti-Zn",
"density": 5.642370967720281,
"density_atomic": 0.08536466279423859,
"volume": 234.2889826462225,
"volume_molar": 7.054606160063747,
"formula_full": "Pr2 Ti4 Zn2 O12",
"formula_reduced": "PrTi2ZnO6",
"formula_anonymous": "ABC2D6",
"energy": -165.98380523,
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"spacegroup": 31
},
{
"id": "mp-542584",
"created_at": "2022-09-04T14:39:29.839353Z",
"structure_string": "Eu1 Tl1\n1.0\n4.509432 0.000000 0.000000\n0.000000 4.509432 0.000000\n0.000000 0.000000 4.509432\nEu Tl\n1 1\ndirect\n0.000000 0.000000 0.000000 Eu\n0.500000 0.500000 0.500000 Tl\n",
"nsites": 2,
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"elements": [
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"density": 6.452931321178263,
"density_atomic": 0.02181044208511057,
"volume": 91.6991958345195,
"volume_molar": 27.611273244714106,
"formula_full": "Eu1 Tl1",
"formula_reduced": "EuTl",
"formula_anonymous": "AB",
"energy": -12.9555669,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:34:31.419000Z",
"spacegroup": 221
},
{
"id": "mp-1221062",
"created_at": "2022-09-04T14:39:06.897513Z",
"structure_string": "Na1 Nd3 Ti3 Mn1 O12\n1.0\n5.499195 0.000000 0.000000\n0.012090 5.656948 0.000000\n0.032851 0.017159 7.885426\nNa Nd Ti Mn O\n1 3 3 1 12\ndirect\n0.497258 0.481868 0.249795 Na\n0.017041 0.949638 0.241615 Nd\n0.512514 0.550893 0.762916 Nd\n0.988599 0.051298 0.754506 Nd\n0.498357 0.021090 0.503802 Ti\n0.009893 0.511686 0.491451 Ti\n0.503607 0.004210 0.016336 Ti\n0.004033 0.495806 0.006750 Mn\n0.587411 0.023113 0.253804 O\n0.916462 0.518494 0.266886 O\n0.413663 0.971889 0.738663 O\n0.093895 0.472249 0.734175 O\n0.784599 0.804147 0.952892 O\n0.707510 0.272940 0.555983 O\n0.203987 0.197230 0.459679 O\n0.311249 0.720506 0.039027 O\n0.204607 0.177011 0.030355 O\n0.270076 0.723721 0.453331 O\n0.776420 0.780696 0.549060 O\n0.698819 0.271513 0.938975 O\n",
"nsites": 20,
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"elements": [
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"Nd",
"Ti",
"Mn",
"O"
],
"chemical_system": "Mn-Na-Nd-O-Ti",
"density": 5.728489056433703,
"density_atomic": 0.0815311425869986,
"volume": 245.30503762606793,
"volume_molar": 7.386307328606387,
"formula_full": "Na1 Nd3 Ti3 Mn1 O12",
"formula_reduced": "NaNd3Ti3MnO12",
"formula_anonymous": "ABC3D3E12",
"energy": -175.88603215,
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"updated_at": "2021-11-28T01:34:38.519000Z",
"spacegroup": 1
},
{
"id": "mp-778247",
"created_at": "2022-09-04T14:39:06.988823Z",
"structure_string": "Fe10 O6 F14\n1.0\n4.808516 0.000000 0.000000\n0.053266 4.814237 0.000000\n0.057743 0.034619 15.615116\nFe O F\n10 6 14\ndirect\n0.995984 0.002353 0.998893 Fe\n0.038219 0.977371 0.193560 Fe\n0.962922 0.036905 0.399849 Fe\n0.021265 0.959029 0.606177 Fe\n0.976740 0.982215 0.801704 Fe\n0.463662 0.471908 0.105290 Fe\n0.492720 0.500170 0.500033 Fe\n0.499955 0.506739 0.299678 Fe\n0.517835 0.525216 0.694229 Fe\n0.525457 0.527104 0.900458 Fe\n0.821982 0.814466 0.701474 O\n0.817286 0.826274 0.902787 O\n0.308231 0.690896 0.209296 O\n0.305575 0.688758 0.590345 O\n0.665507 0.334123 0.399649 O\n0.178283 0.169532 0.096326 O\n0.798479 0.788754 0.100913 F\n0.802795 0.806245 0.294635 F\n0.799600 0.800135 0.503958 F\n0.291400 0.701442 0.000335 F\n0.284199 0.716394 0.399893 F\n0.298817 0.710826 0.799948 F\n0.699638 0.298629 0.002369 F\n0.713971 0.284875 0.209534 F\n0.714735 0.282705 0.590086 F\n0.705574 0.301937 0.798397 F\n0.194365 0.195276 0.505462 F\n0.198946 0.199554 0.295483 F\n0.200428 0.206177 0.898184 F\n0.205433 0.193990 0.701056 F\n",
"nsites": 30,
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"elements": [
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],
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"density": 4.228178429797847,
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"volume": 361.4795613773241,
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"formula_full": "Fe10 O6 F14",
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"spacegroup": 1
},
{
"id": "mp-1220961",
"created_at": "2022-09-04T14:39:07.741855Z",
"structure_string": "Na4 Pd4 F12\n1.0\n-0.018599 -0.045756 -6.797827\n-0.001625 -6.902732 -0.046276\n-6.354800 -3.438625 2.077338\nNa Pd F\n4 4 12\ndirect\n0.504636 0.759721 0.001785 Na\n0.495364 0.240279 0.998215 Na\n0.000000 0.500000 0.000000 Na\n0.000000 0.500000 0.500000 Na\n0.522849 0.739828 0.530579 Pd\n0.477151 0.260172 0.469421 Pd\n0.000000 0.000000 0.000000 Pd\n0.000000 0.000000 0.500000 Pd\n0.828293 0.720534 0.573007 F\n0.171707 0.279466 0.426993 F\n0.600664 0.577886 0.842943 F\n0.399336 0.422114 0.157057 F\n0.461602 0.890289 0.220957 F\n0.538398 0.109711 0.779043 F\n0.112089 0.864628 0.847838 F\n0.115883 0.279291 0.865847 F\n0.887911 0.135372 0.152162 F\n0.884117 0.720709 0.134153 F\n0.220469 0.753224 0.508325 F\n0.779531 0.246776 0.491675 F\n",
"nsites": 20,
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"elements": [
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],
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"density": 4.149121126636216,
"density_atomic": 0.06702232851734415,
"volume": 298.4080147979993,
"volume_molar": 8.985275345128574,
"formula_full": "Na4 Pd4 F12",
"formula_reduced": "NaPdF3",
"formula_anonymous": "ABC3",
"energy": -90.84205286,
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"updated_at": "2021-11-28T01:34:29.973000Z",
"spacegroup": 2
},
{
"id": "mp-851109",
"created_at": "2022-09-04T14:39:07.752177Z",
"structure_string": "Sr18 La10 Br66\n1.0\n11.976373 0.000000 0.000000\n-3.932934 11.355966 0.000000\n-3.983597 -5.399476 21.839391\nSr La Br\n18 10 66\ndirect\n0.922364 0.248174 0.929718 Sr\n0.319290 0.089152 0.968858 Sr\n0.473843 0.020637 0.193688 Sr\n0.867455 0.265793 0.338086 Sr\n0.244896 0.132975 0.378309 Sr\n0.681498 0.402112 0.540053 Sr\n0.071673 0.245965 0.563234 Sr\n0.761287 0.354692 0.120750 Sr\n0.133825 0.221281 0.157697 Sr\n0.866175 0.778719 0.842303 Sr\n0.238713 0.645308 0.879250 Sr\n0.928327 0.754035 0.436766 Sr\n0.318502 0.597888 0.459947 Sr\n0.755104 0.867025 0.621691 Sr\n0.132545 0.734207 0.661914 Sr\n0.526157 0.979363 0.806312 Sr\n0.680710 0.910848 0.031142 Sr\n0.077636 0.751826 0.070282 Sr\n0.380490 0.044358 0.586000 La\n0.178065 0.140124 0.765467 La\n0.857064 0.352739 0.733807 La\n0.627171 0.456096 0.926963 La\n0.463464 0.539997 0.686362 La\n0.536536 0.460003 0.313638 La\n0.372829 0.543904 0.073037 La\n0.142936 0.647261 0.266193 La\n0.821935 0.859876 0.234533 La\n0.619510 0.955642 0.414000 La\n0.771435 0.138464 0.787120 Br\n0.944633 0.148983 0.672227 Br\n0.624385 0.204678 0.918304 Br\n0.737896 0.046664 0.193541 Br\n0.156452 0.008802 0.635795 Br\n0.058822 0.072430 0.876131 Br\n0.655423 0.186582 0.624651 Br\n0.446944 0.185792 0.739696 Br\n0.813206 0.226586 0.476462 Br\n0.587247 0.118928 0.335208 Br\n0.477279 0.121608 0.471314 Br\n0.154082 0.040756 0.485811 Br\n0.355317 0.293778 0.883782 Br\n0.886625 0.183854 0.060305 Br\n0.823905 0.458606 0.857488 Br\n0.555059 0.106031 0.072255 Br\n0.948577 0.433623 0.625190 Br\n0.244524 0.039239 0.093442 Br\n0.394484 0.303896 0.587888 Br\n0.976587 0.373072 0.223826 Br\n0.345295 0.202210 0.262977 Br\n0.659458 0.314832 0.237777 Br\n0.036730 0.124299 0.275781 Br\n0.245451 0.357555 0.708309 Br\n0.706947 0.503041 0.690298 Br\n0.079999 0.357557 0.825207 Br\n0.756037 0.465244 0.408532 Br\n0.573969 0.566496 0.821269 Br\n0.447167 0.391090 0.426621 Br\n0.803695 0.719620 0.970853 Br\n0.468956 0.614098 0.961728 Br\n0.122760 0.318769 0.436864 Br\n0.143680 0.530807 0.980887 Br\n0.856320 0.469193 0.019113 Br\n0.877240 0.681231 0.563136 Br\n0.531044 0.385902 0.038272 Br\n0.196305 0.280380 0.029147 Br\n0.552833 0.608910 0.573379 Br\n0.426031 0.433504 0.178731 Br\n0.243963 0.534756 0.591468 Br\n0.920001 0.642443 0.174793 Br\n0.293053 0.496959 0.309702 Br\n0.754549 0.642445 0.291691 Br\n0.963270 0.875701 0.724219 Br\n0.340542 0.685168 0.762223 Br\n0.654705 0.797790 0.737023 Br\n0.023413 0.626928 0.776174 Br\n0.605516 0.696104 0.412112 Br\n0.755476 0.960761 0.906558 Br\n0.051423 0.566377 0.374810 Br\n0.444941 0.893969 0.927745 Br\n0.176095 0.541394 0.142512 Br\n0.113375 0.816146 0.939695 Br\n0.644683 0.706222 0.116218 Br\n0.845918 0.959244 0.514189 Br\n0.522721 0.878392 0.528686 Br\n0.412753 0.881072 0.664792 Br\n0.186794 0.773414 0.523538 Br\n0.553056 0.814208 0.260304 Br\n0.344577 0.813418 0.375349 Br\n0.941178 0.927570 0.123869 Br\n0.843548 0.991198 0.364205 Br\n0.262104 0.953336 0.806459 Br\n0.375615 0.795322 0.081696 Br\n0.055367 0.851017 0.327773 Br\n0.228565 0.861536 0.212880 Br\n",
"nsites": 94,
"nelements": 3,
"elements": [
"Sr",
"La",
"Br"
],
"chemical_system": "Br-La-Sr",
"density": 4.606594610183755,
"density_atomic": 0.031647392461964935,
"volume": 2970.2289094740695,
"volume_molar": 19.028868704546962,
"formula_full": "Sr18 La10 Br66",
"formula_reduced": "Sr9La5Br33",
"formula_anonymous": "A5B9C33",
"energy": -416.00914928,
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}