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{
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{
"id": "mp-766695",
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"structure_string": "Li12 Cr4 P4 C4 O28\n1.0\n6.489600 0.000000 0.000000\n0.000000 9.539717 0.000000\n0.000000 4.419761 8.948515\nLi Cr P C O\n12 4 4 4 28\ndirect\n0.249583 0.111456 0.307649 Li\n0.250417 0.111456 0.807649 Li\n0.020082 0.293562 0.486165 Li\n0.479918 0.293562 0.986165 Li\n0.757759 0.356701 0.684142 Li\n0.742241 0.356701 0.184142 Li\n0.242241 0.643299 0.315858 Li\n0.257759 0.643299 0.815858 Li\n0.979918 0.706438 0.513835 Li\n0.520082 0.706438 0.013835 Li\n0.750417 0.888544 0.692351 Li\n0.749583 0.888544 0.192351 Li\n0.517362 0.259304 0.495920 Cr\n0.982638 0.259304 0.995920 Cr\n0.482638 0.740696 0.504080 Cr\n0.017362 0.740696 0.004080 Cr\n0.253676 0.410758 0.682282 P\n0.246324 0.410758 0.182282 P\n0.746324 0.589242 0.317718 P\n0.753676 0.589242 0.817718 P\n0.736596 0.040507 0.376613 C\n0.763404 0.040507 0.876613 C\n0.263404 0.959493 0.623387 C\n0.236596 0.959493 0.123387 C\n0.750998 0.061816 0.741981 O\n0.749002 0.061816 0.241981 O\n0.277913 0.103183 0.512702 O\n0.741701 0.156504 0.411558 O\n0.222087 0.103183 0.012702 O\n0.758299 0.156504 0.911558 O\n0.064027 0.314706 0.678159 O\n0.442545 0.312740 0.673901 O\n0.057455 0.312740 0.173901 O\n0.435973 0.314706 0.178159 O\n0.749704 0.421894 0.450819 O\n0.235363 0.424965 0.330785 O\n0.750296 0.421894 0.950819 O\n0.264637 0.424965 0.830785 O\n0.764637 0.575035 0.669215 O\n0.250296 0.578106 0.549181 O\n0.735363 0.575035 0.169215 O\n0.249704 0.578106 0.049181 O\n0.935973 0.685294 0.321841 O\n0.557455 0.687260 0.326099 O\n0.942545 0.687260 0.826099 O\n0.564027 0.685294 0.821841 O\n0.258299 0.843496 0.588442 O\n0.722087 0.896817 0.487298 O\n0.241701 0.843496 0.088442 O\n0.777913 0.896817 0.987298 O\n0.249002 0.938184 0.258019 O\n0.250998 0.938184 0.758019 O\n",
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"formula_full": "Li12 Cr4 P4 C4 O28",
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},
{
"id": "mp-865376",
"created_at": "2022-09-04T14:40:11.632046Z",
"structure_string": "Y1 Mg3\n1.0\n0.000000 3.664093 3.664093\n3.664093 0.000000 3.664093\n3.664093 3.664093 0.000000\nY Mg\n1 3\ndirect\n0.000000 0.000000 0.000000 Y\n0.250000 0.250000 0.250000 Mg\n0.500000 0.500000 0.500000 Mg\n0.750000 0.750000 0.750000 Mg\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Mg-Y",
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"volume": 98.38512917010921,
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"formula_full": "Y1 Mg3",
"formula_reduced": "YMg3",
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"updated_at": "2021-11-28T01:34:46.354000Z",
"spacegroup": 225
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{
"id": "mp-772422",
"created_at": "2022-09-04T14:47:35.620893Z",
"structure_string": "Na12 Fe4 B8 P2 O32\n1.0\n0.000000 7.064305 7.064305\n7.064305 0.000000 7.064305\n7.064305 7.064305 0.000000\nNa Fe B P O\n12 4 8 2 32\ndirect\n0.537421 0.962579 0.962579 Na\n0.537421 0.537421 0.962579 Na\n0.962579 0.537421 0.962579 Na\n0.537421 0.962579 0.537421 Na\n0.287421 0.712579 0.712579 Na\n0.287421 0.287421 0.712579 Na\n0.962579 0.962579 0.537421 Na\n0.962579 0.537421 0.537421 Na\n0.712579 0.287421 0.712579 Na\n0.287421 0.712579 0.287421 Na\n0.712579 0.287421 0.287421 Na\n0.712579 0.712579 0.287421 Na\n0.625000 0.125000 0.125000 Fe\n0.125000 0.625000 0.125000 Fe\n0.125000 0.125000 0.125000 Fe\n0.125000 0.125000 0.625000 Fe\n0.337652 0.337652 0.987043 B\n0.337652 0.337652 0.337652 B\n0.337652 0.987043 0.337652 B\n0.987043 0.337652 0.337652 B\n0.262957 0.912348 0.912348 B\n0.912348 0.262957 0.912348 B\n0.912348 0.912348 0.912348 B\n0.912348 0.912348 0.262957 B\n0.500000 0.500000 0.500000 P\n0.750000 0.750000 0.750000 P\n0.563483 0.563483 0.309551 O\n0.563483 0.563483 0.563483 O\n0.563483 0.309551 0.563483 O\n0.309551 0.563483 0.563483 O\n0.488818 0.216776 0.983133 O\n0.311273 0.488818 0.983133 O\n0.488818 0.311273 0.216776 O\n0.216776 0.311273 0.983133 O\n0.488818 0.983133 0.311273 O\n0.311273 0.983133 0.216776 O\n0.216776 0.488818 0.311273 O\n0.311273 0.216776 0.488818 O\n0.983133 0.488818 0.216776 O\n0.216776 0.983133 0.488818 O\n0.983133 0.216776 0.311273 O\n0.266867 0.938727 0.761182 O\n0.983133 0.311273 0.488818 O\n0.266867 0.033224 0.938727 O\n0.033224 0.266867 0.761182 O\n0.266867 0.761182 0.033224 O\n0.938727 0.033224 0.761182 O\n0.033224 0.761182 0.938727 O\n0.938727 0.266867 0.033224 O\n0.761182 0.266867 0.938727 O\n0.033224 0.938727 0.266867 O\n0.761182 0.938727 0.033224 O\n0.938727 0.761182 0.266867 O\n0.761182 0.033224 0.266867 O\n0.940449 0.686517 0.686517 O\n0.686517 0.940449 0.686517 O\n0.686517 0.686517 0.686517 O\n0.686517 0.686517 0.940449 O\n",
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"density": 2.731156149657012,
"density_atomic": 0.08226018336155203,
"volume": 705.0798774065083,
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"formula_full": "Na12 Fe4 B8 P2 O32",
"formula_reduced": "Na6Fe2B4PO16",
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"energy": -404.4168668,
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"updated_at": "2021-11-28T01:38:13.956000Z",
"spacegroup": 203
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{
"id": "mp-560981",
"created_at": "2022-09-04T14:41:46.021415Z",
"structure_string": "Na4 Mg16 P12 O48\n1.0\n6.393787 0.000000 0.000000\n0.000000 9.922788 0.000000\n0.000000 0.000000 15.529613\nNa Mg P O\n4 16 12 48\ndirect\n0.250000 0.749542 0.713389 Na\n0.750000 0.750458 0.213389 Na\n0.750000 0.250458 0.286611 Na\n0.250000 0.249542 0.786611 Na\n0.000707 0.747118 0.445058 Mg\n0.999293 0.752882 0.945058 Mg\n0.499293 0.247118 0.054942 Mg\n0.250000 0.545164 0.129978 Mg\n0.750000 0.566321 0.628367 Mg\n0.250000 0.933679 0.128367 Mg\n0.250000 0.045164 0.370022 Mg\n0.499293 0.747118 0.445058 Mg\n0.500707 0.752882 0.945058 Mg\n0.500707 0.252882 0.554942 Mg\n0.750000 0.454836 0.870022 Mg\n0.750000 0.066321 0.871633 Mg\n0.750000 0.954836 0.629978 Mg\n0.250000 0.433679 0.371633 Mg\n0.999293 0.252882 0.554942 Mg\n0.000707 0.247118 0.054942 Mg\n0.750000 0.294866 0.727387 P\n0.250000 0.205134 0.227387 P\n0.750000 0.956112 0.056365 P\n0.750000 0.794866 0.772613 P\n0.250000 0.970880 0.561501 P\n0.250000 0.470880 0.938499 P\n0.250000 0.543888 0.556365 P\n0.250000 0.705134 0.272613 P\n0.250000 0.043888 0.943635 P\n0.750000 0.456112 0.443635 P\n0.750000 0.029120 0.438499 P\n0.750000 0.529120 0.061501 P\n0.944989 0.562568 0.113036 O\n0.949770 0.743524 0.818842 O\n0.250000 0.886682 0.954669 O\n0.750000 0.395143 0.538739 O\n0.949770 0.243524 0.681158 O\n0.750000 0.752478 0.676807 O\n0.554175 0.904250 0.101478 O\n0.750000 0.113318 0.045331 O\n0.250000 0.885447 0.474045 O\n0.250000 0.386682 0.545331 O\n0.750000 0.252478 0.823193 O\n0.250000 0.104857 0.038739 O\n0.944989 0.062568 0.386964 O\n0.250000 0.623399 0.968323 O\n0.449770 0.756476 0.318842 O\n0.550230 0.243524 0.681158 O\n0.945825 0.904250 0.101478 O\n0.945825 0.404250 0.398522 O\n0.250000 0.547375 0.266174 O\n0.445825 0.095750 0.898522 O\n0.554175 0.404250 0.398522 O\n0.050230 0.256476 0.181158 O\n0.750000 0.376601 0.031677 O\n0.054175 0.595750 0.601478 O\n0.750000 0.876601 0.468323 O\n0.449770 0.256476 0.181158 O\n0.444989 0.437432 0.886964 O\n0.250000 0.247522 0.323193 O\n0.250000 0.385447 0.025955 O\n0.250000 0.747522 0.176807 O\n0.050230 0.756476 0.318842 O\n0.055011 0.937432 0.613036 O\n0.444989 0.937432 0.613036 O\n0.250000 0.047375 0.233826 O\n0.445825 0.595750 0.601478 O\n0.055011 0.437432 0.886964 O\n0.750000 0.614553 0.974045 O\n0.750000 0.952625 0.766174 O\n0.550230 0.743524 0.818842 O\n0.750000 0.613318 0.454669 O\n0.750000 0.452625 0.733826 O\n0.250000 0.123399 0.531677 O\n0.054175 0.095750 0.898522 O\n0.555011 0.062568 0.386964 O\n0.750000 0.114553 0.525955 O\n0.555011 0.562568 0.113036 O\n0.750000 0.895143 0.961261 O\n0.250000 0.604857 0.461261 O\n",
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],
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"formula_full": "Na4 Mg16 P12 O48",
"formula_reduced": "NaMg4(PO4)3",
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"energy": -572.37959817,
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{
"id": "mp-770138",
"created_at": "2022-09-04T14:42:45.302857Z",
"structure_string": "Li10 Fe4 P4 C4 O28\n1.0\n8.258975 0.000000 0.000000\n-2.087946 8.003293 0.000000\n-0.430016 -0.606739 8.395598\nLi Fe P C O\n10 4 4 4 28\ndirect\n0.739707 0.495049 0.097695 Li\n0.236098 0.987335 0.098831 Li\n0.598975 0.123837 0.273083 Li\n0.382885 0.364995 0.276633 Li\n0.110354 0.644466 0.274067 Li\n0.402917 0.890624 0.729279 Li\n0.613821 0.637613 0.723012 Li\n0.107440 0.149096 0.723637 Li\n0.265347 0.508694 0.895581 Li\n0.746520 0.016242 0.914428 Li\n0.486534 0.733930 0.326214 Fe\n0.970535 0.217391 0.337715 Fe\n0.019917 0.768487 0.659256 Fe\n0.535082 0.276439 0.673449 Fe\n0.762803 0.510718 0.413548 P\n0.262122 0.012160 0.416314 P\n0.737841 0.985990 0.587787 P\n0.239262 0.485649 0.581410 P\n0.514906 0.781788 0.028656 C\n0.037720 0.273532 0.049892 C\n0.976597 0.719975 0.951503 C\n0.468700 0.224448 0.969730 C\n0.403544 0.651137 0.065652 O\n0.908801 0.153532 0.081546 O\n0.957081 0.664742 0.088361 O\n0.594354 0.891361 0.141628 O\n0.432367 0.195056 0.116102 O\n0.115657 0.367030 0.177113 O\n0.635845 0.561400 0.296643 O\n0.804975 0.361730 0.315542 O\n0.293565 0.865548 0.308963 O\n0.124590 0.067940 0.316863 O\n0.929489 0.653623 0.447866 O\n0.779158 0.057902 0.424052 O\n0.304377 0.545139 0.421149 O\n0.422312 0.158396 0.444031 O\n0.594929 0.822212 0.559026 O\n0.689331 0.466432 0.572438 O\n0.208305 0.955200 0.583796 O\n0.091267 0.323641 0.546486 O\n0.896635 0.951032 0.674348 O\n0.183832 0.625337 0.682003 O\n0.682836 0.106691 0.707093 O\n0.374073 0.444905 0.696092 O\n0.869558 0.656018 0.829200 O\n0.550741 0.804322 0.882156 O\n0.382143 0.126128 0.852162 O\n0.088125 0.298067 0.911864 O\n0.589080 0.349473 0.938861 O\n0.104958 0.839536 0.917247 O\n",
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"formula_full": "Li10 Fe4 P4 C4 O28",
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},
{
"id": "mp-1028091",
"created_at": "2022-09-04T14:45:36.988921Z",
"structure_string": "Hf1 Mg14 Mn1\n1.0\n6.338585 0.057330 0.000000\n-3.119643 5.403380 0.000000\n0.000000 0.000000 10.131625\nHf Mg Mn\n1 14 1\ndirect\n0.157132 0.828566 0.125000 Hf\n0.166171 0.333085 0.625000 Mg\n0.166870 0.833435 0.625000 Mg\n0.661527 0.335621 0.125000 Mg\n0.665840 0.331859 0.625000 Mg\n0.661527 0.825905 0.125000 Mg\n0.665840 0.833980 0.625000 Mg\n0.329879 0.166053 0.368602 Mg\n0.329879 0.166053 0.881398 Mg\n0.329879 0.663828 0.368602 Mg\n0.329879 0.663828 0.881398 Mg\n0.842278 0.171140 0.366221 Mg\n0.842278 0.171140 0.883779 Mg\n0.838245 0.669123 0.374947 Mg\n0.838245 0.669123 0.875053 Mg\n0.174530 0.337264 0.125000 Mn\n",
"nsites": 16,
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"volume": 348.8179942643582,
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"formula_full": "Hf1 Mg14 Mn1",
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{
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"id": "mp-850751",
"created_at": "2022-09-04T14:47:10.608782Z",
"structure_string": "Li4 V4 P8 H8 O32\n1.0\n8.028603 5.091437 0.000000\n-8.028603 5.091437 0.000000\n0.000000 4.808297 7.432694\nLi V P H O\n4 4 8 8 32\ndirect\n0.868276 0.216374 0.354444 Li\n0.402667 0.788492 0.308925 Li\n0.216374 0.868276 0.854444 Li\n0.788492 0.402667 0.808925 Li\n0.363714 0.584110 0.040352 V\n0.584110 0.363714 0.540352 V\n0.136819 0.857416 0.507608 V\n0.857416 0.136819 0.007608 V\n0.157794 0.152382 0.155228 P\n0.035219 0.580295 0.318606 P\n0.152382 0.157794 0.655228 P\n0.566466 0.183693 0.255073 P\n0.580295 0.035219 0.818606 P\n0.183693 0.566466 0.755073 P\n0.652511 0.694913 0.184965 P\n0.694913 0.652511 0.684965 P\n0.490026 0.330920 0.093379 H\n0.219719 0.349076 0.397061 H\n0.330920 0.490026 0.593379 H\n0.349076 0.219719 0.897061 H\n0.912562 0.682615 0.190925 H\n0.859380 0.875837 0.416160 H\n0.682615 0.912562 0.690925 H\n0.875837 0.859380 0.916160 H\n0.003570 0.163112 0.145337 O\n0.244162 0.111591 0.005876 O\n0.080357 0.991984 0.336560 O\n0.399948 0.998367 0.328278 O\n0.306066 0.326183 0.129399 O\n0.163112 0.003570 0.645337 O\n0.111591 0.244162 0.505876 O\n0.032426 0.704334 0.151158 O\n0.991984 0.080357 0.836560 O\n0.124125 0.495275 0.243952 O\n0.594637 0.320072 0.074710 O\n0.732588 0.178981 0.201467 O\n0.550582 0.249564 0.391133 O\n0.998367 0.399948 0.828278 O\n0.140886 0.696008 0.386164 O\n0.326183 0.306066 0.629399 O\n0.463704 0.580899 0.212782 O\n0.704334 0.032426 0.651158 O\n0.495275 0.124125 0.743952 O\n0.320072 0.594637 0.574710 O\n0.799607 0.731528 0.008944 O\n0.178981 0.732588 0.701467 O\n0.679375 0.598050 0.334018 O\n0.249564 0.550582 0.891133 O\n0.696008 0.140886 0.886164 O\n0.842338 0.432849 0.463902 O\n0.580899 0.463704 0.712782 O\n0.679861 0.871886 0.170704 O\n0.731528 0.799607 0.508944 O\n0.598050 0.679375 0.834018 O\n0.432849 0.842338 0.963902 O\n0.871886 0.679861 0.670704 O\n",
"nsites": 56,
"nelements": 5,
"elements": [
"Li",
"V",
"P",
"H",
"O"
],
"chemical_system": "H-Li-O-P-V",
"density": 2.7309664965399496,
"density_atomic": 0.09215765602031421,
"volume": 607.6543438524085,
"volume_molar": 6.534607128758294,
"formula_full": "Li4 V4 P8 H8 O32",
"formula_reduced": "LiVP2(HO4)2",
"formula_anonymous": "ABC2D2E8",
"energy": -407.09393654,
"energy_per_atom": -7.2695345810714285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -378.30993654,
"band_gap": 1.7387,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0000007,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:56.739000Z",
"spacegroup": 9
}
]
}