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{
"id": "mp-1041135",
"created_at": "2022-09-04T14:44:59.417305Z",
"structure_string": "Ho2 Mg2 W4 O12\n1.0\n8.008338 0.000000 0.000000\n0.000000 5.439166 0.000000\n0.000000 0.091784 5.648820\nHo Mg W O\n2 2 4 12\ndirect\n0.000000 0.992543 0.942357 Ho\n0.500000 0.491387 0.554356 Ho\n0.000000 0.501999 0.464843 Mg\n0.500000 0.000140 0.037160 Mg\n0.250155 0.999931 0.496246 W\n0.749845 0.999931 0.496246 W\n0.750346 0.500173 0.004732 W\n0.249654 0.500173 0.004732 W\n0.500000 0.872425 0.402933 O\n0.178891 0.807833 0.182599 O\n0.821109 0.807833 0.182599 O\n0.178164 0.667299 0.689005 O\n0.821836 0.667299 0.689005 O\n0.500000 0.641713 0.929619 O\n0.000000 0.370263 0.087591 O\n0.681839 0.330170 0.310779 O\n0.318161 0.330170 0.310779 O\n0.323528 0.188245 0.821881 O\n0.676472 0.188245 0.821881 O\n0.000000 0.142332 0.570636 O\n",
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{
"id": "mp-771970",
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"structure_string": "Mn3 Co1 O8\n1.0\n1.642747 -2.539394 -4.950510\n5.001188 1.476628 -2.496995\n0.000000 -3.024425 4.950510\nMn Co O\n3 1 8\ndirect\n0.000000 0.000000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Co\n0.261043 0.202008 0.231526 O\n0.265128 0.204615 0.734872 O\n0.768474 0.202008 0.231526 O\n0.768474 0.202008 0.738957 O\n0.231526 0.797992 0.261043 O\n0.231526 0.797992 0.768474 O\n0.734872 0.795385 0.265128 O\n0.738957 0.797992 0.768474 O\n",
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"formula_full": "Mn3 Co1 O8",
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"updated_at": "2021-11-28T01:34:53.514000Z",
"spacegroup": 166
},
{
"id": "mp-759536",
"created_at": "2022-09-04T14:48:30.503877Z",
"structure_string": "V8 O6 F18\n1.0\n5.207207 0.000000 0.000000\n-2.586957 -4.752377 0.000000\n-2.505297 1.136401 -17.177025\nV O F\n8 6 18\ndirect\n0.749674 0.374521 0.125202 V\n0.746020 0.895694 0.630394 V\n0.522746 0.732039 0.249646 V\n0.513056 0.253511 0.750630 V\n0.214968 0.096772 0.373031 V\n0.215124 0.612067 0.873173 V\n0.977772 0.015690 0.001551 V\n0.972076 0.472241 0.505065 V\n0.799623 0.199152 0.559963 O\n0.841392 0.200896 0.039922 O\n0.853274 0.919282 0.335376 O\n0.854333 0.424859 0.834546 O\n0.658318 0.547507 0.209632 O\n0.673380 0.044186 0.703808 O\n0.324973 0.152411 0.085629 F\n0.771918 0.679267 0.059424 F\n0.724109 0.066730 0.189350 F\n0.344345 0.956629 0.291082 F\n0.327722 0.667479 0.585022 F\n0.341354 0.473362 0.788532 F\n0.172710 0.596260 0.164940 F\n0.173769 0.086901 0.662823 F\n0.180694 0.294508 0.461307 F\n0.283485 0.437189 0.314806 F\n0.727471 0.569579 0.684919 F\n0.823298 0.715407 0.539686 F\n0.169210 0.794915 0.962112 F\n0.660719 0.328351 0.413377 F\n0.282034 0.945536 0.815197 F\n0.226075 0.312974 0.937283 F\n0.211761 0.802368 0.440570 F\n0.662594 0.831715 0.912003 F\n",
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{
"id": "mp-771003",
"created_at": "2022-09-04T14:47:11.509466Z",
"structure_string": "Na2 Li4 Mn2 P2 C2 O14\n1.0\n8.727476 0.440413 0.223577\n0.341232 6.777962 -0.032508\n0.114944 -0.022460 5.105617\nNa Li Mn P C O\n2 4 2 2 2 14\ndirect\n0.243303 0.515652 0.253067 Na\n0.756641 0.484422 0.746913 Na\n0.090018 0.186347 0.744202 Li\n0.290267 0.057588 0.233534 Li\n0.709713 0.942415 0.766457 Li\n0.909953 0.813646 0.255854 Li\n0.352267 0.768903 0.780045 Mn\n0.648044 0.231268 0.219592 Mn\n0.414420 0.250510 0.720062 P\n0.585541 0.749434 0.279903 P\n0.036973 0.767459 0.724211 C\n0.963021 0.232558 0.275986 C\n0.100981 0.239309 0.357516 O\n0.066116 0.762543 0.970199 O\n0.149361 0.782674 0.549330 O\n0.308067 0.094562 0.831422 O\n0.337138 0.456204 0.806223 O\n0.426570 0.232125 0.414072 O\n0.419391 0.787911 0.181333 O\n0.580589 0.212033 0.818675 O\n0.573488 0.767800 0.585896 O\n0.662854 0.543752 0.193774 O\n0.691870 0.905254 0.168537 O\n0.850623 0.217364 0.450798 O\n0.933843 0.237470 0.029840 O\n0.898949 0.760796 0.642560 O\n",
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"density": 2.722329672016196,
"density_atomic": 0.08635893530497013,
"volume": 301.06901976249407,
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"formula_full": "Na2 Li4 Mn2 P2 C2 O14",
"formula_reduced": "NaLi2MnPCO7",
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"updated_at": "2021-11-28T01:37:56.563000Z",
"spacegroup": 2
},
{
"id": "mp-25461",
"created_at": "2022-09-04T14:43:58.559118Z",
"structure_string": "Li6 Mn2 P2 C2 O14\n1.0\n5.013533 -0.000023 0.266080\n-0.000032 6.580881 0.000024\n0.528888 0.000029 8.621483\nLi Mn P C O\n6 2 2 2 14\ndirect\n0.729328 0.978266 0.732312 Li\n0.270701 0.021772 0.267720 Li\n0.799535 0.250005 0.103459 Li\n0.200388 0.750016 0.896544 Li\n0.270716 0.478243 0.267708 Li\n0.729320 0.521774 0.732319 Li\n0.781200 0.750001 0.341265 Mn\n0.218987 0.250035 0.658760 Mn\n0.737510 0.249984 0.406618 P\n0.262530 0.750011 0.593384 P\n0.670674 0.750008 0.039384 C\n0.329337 0.249974 0.960617 C\n0.512091 0.250041 0.839155 O\n0.919131 0.750004 0.063639 O\n0.175124 0.749998 0.428174 O\n0.487872 0.750011 0.160843 O\n0.151693 0.565576 0.694072 O\n0.824884 0.250016 0.571827 O\n0.151650 0.934434 0.694094 O\n0.848346 0.434407 0.305902 O\n0.848432 0.065557 0.305932 O\n0.423672 0.249999 0.421715 O\n0.598358 0.750007 0.899295 O\n0.401427 0.249840 0.100680 O\n0.576334 0.750007 0.578281 O\n0.080758 0.250014 0.936301 O\n",
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"formula_full": "Li6 Mn2 P2 C2 O14",
"formula_reduced": "Li3MnPCO7",
"formula_anonymous": "ABCD3E7",
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{
"id": "mp-763244",
"created_at": "2022-09-04T14:43:36.292551Z",
"structure_string": "Zn2 Fe2 H8 O4 F10\n1.0\n-3.257504 3.805662 5.506244\n3.257504 -3.805662 5.506244\n3.257504 3.805662 -5.506244\nZn Fe H O F\n2 2 8 4 10\ndirect\n0.252187 0.492352 0.240165 Zn\n0.747813 0.987978 0.240165 Zn\n0.750542 0.991766 0.742308 Fe\n0.249458 0.991766 0.241224 Fe\n0.264705 0.770819 0.714696 H\n0.943877 0.449991 0.714696 H\n0.437756 0.195910 0.966894 H\n0.770984 0.529138 0.966894 H\n0.562244 0.529138 0.758154 H\n0.229016 0.195910 0.758154 H\n0.056123 0.770819 0.506114 H\n0.735295 0.449991 0.506114 H\n0.808321 0.346413 0.538092 O\n0.314718 0.260549 0.945832 O\n0.685282 0.631114 0.945832 O\n0.191679 0.729771 0.538092 O\n0.000000 0.906301 0.906301 F\n0.665376 0.068814 0.988204 F\n0.919390 0.322828 0.988204 F\n0.583891 0.659226 0.494245 F\n0.835018 0.910354 0.494245 F\n0.500000 0.071231 0.571231 F\n0.164982 0.659226 0.075335 F\n0.416109 0.910354 0.075335 F\n0.080610 0.068814 0.403438 F\n0.334624 0.322828 0.403438 F\n",
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{
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"created_at": "2022-09-04T14:48:19.311442Z",
"structure_string": "Li1 Mn3 O6\n1.0\n4.344039 2.619476 0.000000\n-4.344039 2.619476 0.000000\n0.000000 1.822051 4.991348\nLi Mn O\n1 3 6\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Mn\n0.666040 0.333960 0.000000 Mn\n0.333960 0.666040 0.000000 Mn\n0.697203 0.697203 0.782516 O\n0.922017 0.593246 0.192397 O\n0.593246 0.922017 0.192397 O\n0.406754 0.077983 0.807603 O\n0.077983 0.406754 0.807603 O\n0.302797 0.302797 0.217484 O\n",
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{
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{
"id": "mp-1313908",
"created_at": "2022-09-04T14:48:09.244313Z",
"structure_string": "Li4 Ti2 V6 O16\n1.0\n3.017249 -5.196877 -0.018615\n8.979212 5.154525 -0.019041\n-3.020369 1.748384 4.902093\nLi Ti V O\n4 2 6 16\ndirect\n0.064641 0.189021 0.125096 Li\n0.566075 0.690031 0.125978 Li\n0.433931 0.309967 0.874016 Li\n0.935366 0.810978 0.874900 Li\n0.248500 0.759522 0.500809 Ti\n0.751533 0.240491 0.499165 Ti\n0.999939 0.000013 0.500024 V\n0.000017 0.500007 0.999986 V\n0.499905 0.999972 0.999996 V\n0.000021 0.499994 0.500018 V\n0.499985 0.000034 0.500062 V\n0.500019 0.499998 0.500000 V\n0.133876 0.394211 0.249520 O\n0.631041 0.893743 0.262444 O\n0.368970 0.106235 0.737525 O\n0.866132 0.605787 0.750471 O\n0.366896 0.613653 0.704723 O\n0.860742 0.127110 0.720694 O\n0.911076 0.618541 0.262724 O\n0.408848 0.127008 0.267934 O\n0.350098 0.614133 0.254278 O\n0.860229 0.129207 0.270025 O\n0.139766 0.870796 0.729982 O\n0.649909 0.385863 0.745715 O\n0.591155 0.872991 0.732049 O\n0.088929 0.381460 0.737269 O\n0.139286 0.872889 0.279320 O\n0.633115 0.386348 0.295278 O\n",
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{
"id": "mp-1175082",
"created_at": "2022-09-04T14:39:36.057403Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n2.959863 0.000000 0.000000\n0.138446 5.057362 0.000000\n1.227278 2.171101 14.383129\nLi Mn Co O\n7 2 3 12\ndirect\n0.085367 0.415674 0.834934 Li\n0.756817 0.739435 0.491320 Li\n0.406389 0.081958 0.176999 Li\n0.582229 0.922476 0.831813 Li\n0.265965 0.255551 0.489616 Li\n0.905721 0.586438 0.175670 Li\n0.333132 0.667306 0.332954 Li\n0.996266 0.000151 0.002765 Mn\n0.169485 0.831603 0.664363 Mn\n0.670134 0.332549 0.663609 Co\n0.495418 0.500413 0.002529 Co\n0.833081 0.166985 0.333328 Co\n0.568667 0.219254 0.923379 O\n0.206223 0.549827 0.587699 O\n0.871980 0.912545 0.259134 O\n0.076105 0.711882 0.926253 O\n0.698162 0.005938 0.590706 O\n0.360744 0.357022 0.259728 O\n0.640461 0.653983 0.740216 O\n0.303862 0.978942 0.406518 O\n0.919490 0.292080 0.076347 O\n0.131262 0.114530 0.741382 O\n0.794864 0.421246 0.408310 O\n0.428176 0.782211 0.080428 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
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"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.066503675521027,
"density_atomic": 0.11147108165053939,
"volume": 215.30247706072984,
"volume_molar": 5.402424261818275,
"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
"formula_anonymous": "A2B3C7D12",
"energy": -156.08461657,
"energy_per_atom": -6.503525690416667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -139.59061657,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9998646,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.840000Z",
"spacegroup": 1
},
{
"id": "mp-777475",
"created_at": "2022-09-04T14:47:46.920276Z",
"structure_string": "Li6 Fe2 F12\n1.0\n2.566985 -4.446149 0.000000\n2.566985 4.446149 0.000000\n0.000000 0.000000 9.527922\nLi Fe F\n6 2 12\ndirect\n0.666667 0.333333 0.462834 Li\n0.666667 0.333333 0.750000 Li\n0.333333 0.666667 0.250000 Li\n0.333333 0.666667 0.537166 Li\n0.333333 0.666667 0.962834 Li\n0.666667 0.333333 0.037166 Li\n0.000000 0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.308985 0.970681 0.390346 F\n0.338303 0.029319 0.890346 F\n0.338303 0.308985 0.609654 F\n0.308985 0.338303 0.109654 F\n0.691015 0.029319 0.609654 F\n0.661697 0.970681 0.109654 F\n0.970681 0.308985 0.890346 F\n0.029319 0.338303 0.390346 F\n0.691015 0.661697 0.890346 F\n0.661697 0.691015 0.390346 F\n0.029319 0.691015 0.109654 F\n0.970681 0.661697 0.609654 F\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Li",
"Fe",
"F"
],
"chemical_system": "F-Fe-Li",
"density": 2.911384385924789,
"density_atomic": 0.09195904727486691,
"volume": 217.4881166419625,
"volume_molar": 6.548720260225983,
"formula_full": "Li6 Fe2 F12",
"formula_reduced": "Li3FeF6",
"formula_anonymous": "AB3C6",
"energy": -110.52920971,
"energy_per_atom": -5.5264604855,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -100.47320971000002,
"band_gap": 4.009,
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"is_magnetic": true,
"total_magnetization": 9.9998676,
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"updated_at": "2021-11-28T01:38:22.178000Z",
"spacegroup": 163
},
{
"id": "mp-777771",
"created_at": "2022-09-04T14:40:51.925815Z",
"structure_string": "Li6 Si4 Ni4 O16\n1.0\n10.449541 0.000000 -0.075882\n0.000000 5.026472 0.000000\n-0.043472 0.000000 6.561785\nLi Si Ni O\n6 4 4 16\ndirect\n0.161562 0.177645 0.116913 Li\n0.340427 0.689736 0.618766 Li\n0.417749 0.295896 0.366719 Li\n0.661562 0.322355 0.116913 Li\n0.840427 0.810264 0.618766 Li\n0.917749 0.204104 0.366719 Li\n0.088519 0.691808 0.369336 Si\n0.410247 0.177372 0.863811 Si\n0.588519 0.808192 0.369336 Si\n0.910247 0.322628 0.863811 Si\n0.160198 0.174086 0.631012 Ni\n0.338864 0.693777 0.105986 Ni\n0.660198 0.325914 0.631012 Ni\n0.838864 0.806223 0.105986 Ni\n0.062773 0.232324 0.855054 O\n0.095795 0.359101 0.391735 O\n0.164777 0.817596 0.571327 O\n0.163345 0.789478 0.168668 O\n0.332614 0.296844 0.656096 O\n0.347584 0.294646 0.075274 O\n0.396271 0.857311 0.856888 O\n0.439471 0.704281 0.367589 O\n0.562773 0.267676 0.855054 O\n0.595795 0.140899 0.391735 O\n0.664777 0.682404 0.571327 O\n0.663345 0.710522 0.168668 O\n0.832614 0.203156 0.656096 O\n0.847584 0.205354 0.075274 O\n0.896271 0.642689 0.856888 O\n0.939471 0.795719 0.367589 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Li",
"Si",
"Ni",
"O"
],
"chemical_system": "Li-Ni-O-Si",
"density": 3.1065633275170605,
"density_atomic": 0.08704817500974109,
"volume": 344.636748520493,
"volume_molar": 6.9181700355304345,
"formula_full": "Li6 Si4 Ni4 O16",
"formula_reduced": "Li3Si2(NiO4)2",
"formula_anonymous": "A2B2C3D8",
"energy": -204.48752866,
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"energy_uncorrected": -183.33152866,
"band_gap": 0.9791999999999998,
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"is_magnetic": true,
"total_magnetization": 9.9998678,
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"updated_at": "2021-11-28T01:35:21.942000Z",
"spacegroup": 7
}
]
}