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{
"id": "mp-1221179",
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{
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"structure_string": "Ce4 Dy4 S12\n1.0\n3.983183 0.000000 0.000000\n0.000000 7.386312 0.000000\n0.000000 0.000000 15.290163\nCe Dy S\n4 4 12\ndirect\n0.750000 0.359597 0.296990 Ce\n0.250000 0.640403 0.703010 Ce\n0.750000 0.859597 0.203010 Ce\n0.250000 0.140403 0.796990 Ce\n0.750000 0.733442 0.956320 Dy\n0.250000 0.266558 0.043680 Dy\n0.750000 0.233442 0.543680 Dy\n0.250000 0.766558 0.456320 Dy\n0.250000 0.374336 0.436146 S\n0.750000 0.625664 0.563854 S\n0.250000 0.874336 0.063854 S\n0.750000 0.125664 0.936146 S\n0.250000 0.148735 0.217602 S\n0.750000 0.851265 0.782398 S\n0.250000 0.648735 0.282398 S\n0.750000 0.351265 0.717602 S\n0.750000 0.488921 0.105538 S\n0.250000 0.511079 0.894462 S\n0.750000 0.988921 0.394462 S\n0.250000 0.011079 0.605538 S\n",
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},
{
"id": "mp-1019733",
"created_at": "2022-09-04T14:41:57.577859Z",
"structure_string": "Eu4 N12 O36\n1.0\n6.460677 0.000000 0.000000\n0.000000 10.191296 0.000000\n0.000000 0.515073 11.403729\nEu N O\n4 12 36\ndirect\n0.681304 0.287412 0.740607 Eu\n0.181304 0.212588 0.259393 Eu\n0.318696 0.712588 0.259393 Eu\n0.818696 0.787412 0.740607 Eu\n0.383936 0.173241 0.492528 N\n0.883936 0.326759 0.507472 N\n0.616064 0.826759 0.507472 N\n0.116064 0.673241 0.492528 N\n0.730652 0.195793 0.210596 N\n0.230652 0.304207 0.789404 N\n0.269348 0.804207 0.789404 N\n0.769348 0.695793 0.210596 N\n0.721433 0.532372 0.879592 N\n0.221433 0.967628 0.120408 N\n0.278567 0.467628 0.120408 N\n0.778567 0.032372 0.879592 N\n0.421116 0.274552 0.426055 O\n0.921116 0.225448 0.573945 O\n0.578884 0.725448 0.573945 O\n0.078884 0.774552 0.426055 O\n0.265396 0.086252 0.453367 O\n0.765396 0.413748 0.546633 O\n0.734604 0.913748 0.546633 O\n0.234604 0.586252 0.453367 O\n0.460673 0.159882 0.592866 O\n0.960673 0.340118 0.407134 O\n0.539327 0.840118 0.407134 O\n0.039327 0.659882 0.592866 O\n0.820567 0.105696 0.271689 O\n0.320567 0.394304 0.728311 O\n0.179433 0.894304 0.728311 O\n0.679433 0.605696 0.271689 O\n0.539683 0.189873 0.190592 O\n0.039683 0.310127 0.809408 O\n0.460317 0.810127 0.809408 O\n0.960317 0.689873 0.190592 O\n0.836913 0.291098 0.169179 O\n0.336913 0.208902 0.830821 O\n0.163087 0.708902 0.830821 O\n0.663087 0.791098 0.169179 O\n0.732039 0.539882 0.765571 O\n0.232039 0.960118 0.234429 O\n0.267961 0.460118 0.234429 O\n0.767961 0.039882 0.765571 O\n0.672659 0.424218 0.928274 O\n0.172659 0.075782 0.071726 O\n0.327341 0.575782 0.071726 O\n0.827341 0.924218 0.928274 O\n0.761456 0.633099 0.933666 O\n0.261456 0.866901 0.066334 O\n0.238544 0.366901 0.066334 O\n0.738544 0.133099 0.933666 O\n",
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"elements": [
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"formula_full": "Eu4 N12 O36",
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{
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"created_at": "2022-09-04T14:42:03.282162Z",
"structure_string": "Zr2 Ag1 Pd1 F11\n1.0\n3.550511 4.783798 0.000000\n-3.550511 4.783798 0.000000\n0.000000 3.464803 7.172242\nZr Ag Pd F\n2 1 1 11\ndirect\n0.507438 0.507438 0.762767 Zr\n0.492562 0.492562 0.237233 Zr\n0.000000 0.000000 0.000000 Ag\n0.000000 0.000000 0.500000 Pd\n0.198282 0.767645 0.308013 F\n0.232355 0.801718 0.691987 F\n0.801718 0.232355 0.691987 F\n0.767645 0.198282 0.308013 F\n0.500000 0.500000 0.500000 F\n0.663000 0.337000 0.000000 F\n0.337000 0.663000 0.000000 F\n0.744923 0.744923 0.652471 F\n0.255077 0.255077 0.347529 F\n0.722725 0.722725 0.112819 F\n0.277275 0.277275 0.887181 F\n",
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"elements": [
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"density": 4.128301494355695,
"density_atomic": 0.061566240319924304,
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"formula_full": "Zr2 Ag1 Pd1 F11",
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},
{
"id": "mp-735514",
"created_at": "2022-09-04T14:42:00.217289Z",
"structure_string": "Mn2 H36 C8 N16 Cl8 O8\n1.0\n11.508285 0.000000 0.000000\n0.000000 6.419083 0.000000\n0.000000 3.686267 11.385523\nMn H C N Cl O\n2 36 8 16 8 8\ndirect\n0.000000 0.000000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.785759 0.206021 0.500813 H\n0.714241 0.206021 0.000813 H\n0.214241 0.793979 0.499187 H\n0.285759 0.793979 0.999187 H\n0.888206 0.365333 0.504088 H\n0.611794 0.365333 0.004088 H\n0.111794 0.634667 0.495912 H\n0.388206 0.634667 0.995912 H\n0.712071 0.205794 0.791743 H\n0.787929 0.205794 0.291743 H\n0.287929 0.794206 0.208257 H\n0.212071 0.794206 0.708257 H\n0.824334 0.182914 0.696267 H\n0.675666 0.182914 0.196267 H\n0.175666 0.817086 0.303733 H\n0.324334 0.817086 0.803733 H\n0.006240 0.166880 0.744844 H\n0.493760 0.166880 0.244844 H\n0.993760 0.833120 0.255156 H\n0.506240 0.833120 0.755156 H\n0.266699 0.263002 0.862782 H\n0.233301 0.263002 0.362782 H\n0.733301 0.736998 0.137218 H\n0.766699 0.736998 0.637218 H\n0.193379 0.222975 0.741463 H\n0.306621 0.222975 0.241463 H\n0.806621 0.777025 0.258537 H\n0.693379 0.777025 0.758537 H\n0.157229 0.313990 0.017218 H\n0.342771 0.313990 0.517218 H\n0.842771 0.686010 0.982782 H\n0.657229 0.686010 0.482782 H\n0.002584 0.293015 0.012296 H\n0.497416 0.293015 0.512296 H\n0.997416 0.706985 0.987704 H\n0.502584 0.706985 0.487704 H\n0.876999 0.226036 0.852309 C\n0.623001 0.226036 0.352309 C\n0.123001 0.773964 0.147691 C\n0.376999 0.773964 0.647691 C\n0.089605 0.250992 0.874347 C\n0.410395 0.250992 0.374347 C\n0.910395 0.749008 0.125653 C\n0.589605 0.749008 0.625653 C\n0.799041 0.202400 0.774587 N\n0.700959 0.202400 0.274587 N\n0.200959 0.797600 0.225413 N\n0.299041 0.797600 0.725413 N\n0.992232 0.215095 0.817875 N\n0.507768 0.215095 0.317875 N\n0.007768 0.784905 0.182125 N\n0.492232 0.784905 0.682125 N\n0.191080 0.238648 0.823909 N\n0.308920 0.238648 0.323909 N\n0.808920 0.761352 0.176091 N\n0.691080 0.761352 0.676091 N\n0.082495 0.294248 0.975630 N\n0.417505 0.294248 0.475630 N\n0.917505 0.705752 0.024370 N\n0.582495 0.705752 0.524370 N\n0.000042 0.793773 0.709438 Cl\n0.499958 0.793773 0.209438 Cl\n0.999958 0.206227 0.290562 Cl\n0.500042 0.206227 0.790562 Cl\n0.139523 0.270694 0.544931 Cl\n0.360477 0.270694 0.044931 Cl\n0.860477 0.729306 0.455069 Cl\n0.639523 0.729306 0.955069 Cl\n0.866006 0.208504 0.533490 O\n0.633994 0.208504 0.033490 O\n0.133994 0.791496 0.466510 O\n0.366006 0.791496 0.966510 O\n0.852199 0.253804 0.949154 O\n0.647801 0.253804 0.449154 O\n0.147801 0.746196 0.050846 O\n0.352199 0.746196 0.550846 O\n",
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"formula_full": "Mn2 H36 C8 N16 Cl8 O8",
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{
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"created_at": "2022-09-04T14:41:57.588189Z",
"structure_string": "Mg14 Mn1 Al1\n1.0\n6.240407 0.011201 0.000000\n-3.110503 5.387548 0.000000\n0.000000 0.000000 10.216924\nMg Mn Al\n14 1 1\ndirect\n0.167142 0.333570 0.625000 Mg\n0.167626 0.833812 0.625000 Mg\n0.668827 0.335058 0.125000 Mg\n0.665666 0.332416 0.625000 Mg\n0.668827 0.833768 0.125000 Mg\n0.665666 0.833249 0.625000 Mg\n0.329412 0.163332 0.364970 Mg\n0.329412 0.163332 0.885030 Mg\n0.329412 0.666081 0.364970 Mg\n0.329412 0.666081 0.885030 Mg\n0.836665 0.168333 0.372073 Mg\n0.836665 0.168333 0.877927 Mg\n0.838396 0.669199 0.370351 Mg\n0.838396 0.669199 0.879649 Mg\n0.163896 0.831947 0.125000 Mn\n0.164580 0.332289 0.125000 Al\n",
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{
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"structure_string": "Ta1 Al1 Re2\n1.0\n-4.770768 5.797578 8.002078\n4.770768 -5.797578 8.002078\n4.770768 5.797578 -8.002078\nTa Al Re\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Ta\n0.000000 0.000000 0.000000 Al\n0.000000 0.260553 0.260553 Re\n0.000000 0.739447 0.739447 Re\n",
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{
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"structure_string": "Dy2 In1 Ag1\n1.0\n3.705400 0.000000 0.000000\n0.000000 3.705400 0.000000\n0.000000 0.000000 7.468429\nDy In Ag\n2 1 1\ndirect\n0.000000 0.000000 0.763994 Dy\n0.000000 0.000000 0.236006 Dy\n0.500000 0.500000 0.500000 In\n0.500000 0.500000 0.000000 Ag\n",
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{
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"structure_string": "Sr2 Li1 Zr1 Cr1 O6\n1.0\n-3.034269 -3.066409 4.053997\n-2.882743 2.882743 -4.076696\n2.850604 -2.850604 -4.031298\nSr Li Zr Cr O\n2 1 1 1 6\ndirect\n0.403039 0.201520 0.701520 Sr\n0.596961 0.798480 0.298480 Sr\n0.000000 0.500000 0.000000 Li\n0.000000 0.500000 0.500000 Zr\n0.000000 0.000000 0.000000 Cr\n0.000000 0.246517 0.241757 O\n0.000000 0.753483 0.758243 O\n0.495465 0.247733 0.247733 O\n0.504535 0.752267 0.752267 O\n0.000000 0.753504 0.241707 O\n0.000000 0.246496 0.758293 O\n",
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{
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"structure_string": "Li8 V6 P16 O58\n1.0\n9.741262 0.000000 0.000000\n-4.836551 -8.507072 0.000000\n-0.022901 0.004431 -14.162949\nLi V P O\n8 6 16 58\ndirect\n0.776342 0.083601 0.058928 Li\n0.330163 0.095245 0.555247 Li\n0.909485 0.678409 0.059351 Li\n0.765093 0.665828 0.556257 Li\n0.090549 0.318413 0.944584 Li\n0.672550 0.908744 0.440401 Li\n0.221332 0.917314 0.942791 Li\n0.037160 0.054032 0.491865 Li\n0.430282 0.432619 0.247240 V\n0.565482 0.565227 0.754870 V\n0.995983 0.431441 0.739064 V\n0.003954 0.565956 0.260853 V\n0.566009 0.000079 0.247614 V\n0.433051 0.999931 0.751186 V\n0.773899 0.091683 0.838309 P\n0.914887 0.219234 0.341814 P\n0.312230 0.089460 0.340147 P\n0.673690 0.339375 0.132725 P\n0.662154 0.336224 0.628730 P\n0.314627 0.230366 0.844748 P\n0.227910 0.308265 0.659089 P\n0.913039 0.678309 0.842186 P\n0.086569 0.318748 0.159348 P\n0.768421 0.685110 0.341845 P\n0.685179 0.769746 0.157849 P\n0.340062 0.666430 0.370521 P\n0.324189 0.661385 0.867153 P\n0.684488 0.908731 0.658598 P\n0.083798 0.777712 0.659880 P\n0.224623 0.906025 0.161359 P\n0.769557 0.977588 0.568463 O\n0.740835 0.083521 0.336377 O\n0.999870 0.246399 0.069172 O\n0.920576 0.259284 0.831623 O\n0.620124 0.099551 0.817882 O\n0.671323 0.185509 0.168029 O\n0.467098 0.086345 0.329946 O\n0.230281 0.982563 0.069794 O\n0.337181 0.084227 0.842954 O\n0.810635 0.329593 0.673163 O\n0.919600 0.380643 0.333122 O\n0.509903 0.189082 0.664495 O\n0.679990 0.353510 0.028076 O\n0.675413 0.353127 0.524238 O\n0.526987 0.341721 0.178158 O\n0.905874 0.521003 0.819273 O\n0.821785 0.483087 0.179932 O\n0.342184 0.259936 0.326897 O\n0.206496 0.206504 0.752624 O\n0.212513 0.207412 0.576144 O\n0.234978 0.244409 0.929715 O\n0.476968 0.380530 0.823910 O\n0.673361 0.489043 0.674049 O\n0.254964 0.341968 0.162782 O\n0.613630 0.529683 0.328568 O\n0.911450 0.655660 0.336313 O\n0.991990 0.201714 0.244560 O\n0.997045 0.199931 0.424324 O\n0.989709 0.785061 0.579341 O\n0.089286 0.344947 0.663405 O\n0.386061 0.462319 0.670019 O\n0.744567 0.656185 0.835275 O\n0.332607 0.518550 0.321028 O\n0.524842 0.619170 0.175281 O\n0.774128 0.761236 0.075696 O\n0.774040 0.770591 0.431473 O\n0.788316 0.796613 0.254355 O\n0.657472 0.737349 0.667952 O\n0.178084 0.515429 0.821857 O\n0.093881 0.476785 0.181407 O\n0.472096 0.658187 0.820394 O\n0.324031 0.651448 0.971818 O\n0.333198 0.657009 0.474940 O\n0.491558 0.813660 0.333244 O\n0.083760 0.618471 0.669095 O\n0.189653 0.670500 0.326786 O\n0.662613 0.916185 0.157140 O\n0.793332 0.998823 0.749821 O\n0.767406 0.016519 0.930471 O\n0.528434 0.908861 0.671891 O\n0.326947 0.814292 0.830519 O\n0.378629 0.899501 0.181032 O\n0.079343 0.737614 0.167387 O\n0.996387 0.749803 0.933254 O\n0.012244 0.798200 0.758753 O\n0.255957 0.916590 0.660819 O\n0.224094 0.023001 0.430189 O\n0.202854 0.996329 0.250122 O\n",
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"nelements": 4,
"elements": [
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"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.5250544404725095,
"density_atomic": 0.07497796486295348,
"volume": 1173.6781621220116,
"volume_molar": 8.031880794587334,
"formula_full": "Li8 V6 P16 O58",
"formula_reduced": "Li4V3P8O29",
"formula_anonymous": "A3B4C8D29",
"energy": -669.95973989,
"energy_per_atom": -7.613178862386364,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -619.91373989,
"band_gap": 0.7975,
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"updated_at": "2021-11-28T01:35:33.727000Z",
"spacegroup": 1
},
{
"id": "mp-1307551",
"created_at": "2022-09-04T14:41:57.639216Z",
"structure_string": "Mn4 Fe2 O8\n1.0\n5.979682 0.000053 -0.044096\n-0.000013 5.890205 -0.000186\n2.956568 2.945229 4.575218\nMn Fe O\n4 2 8\ndirect\n0.872457 0.622930 0.754136 Mn\n0.375443 0.627593 0.744790 Mn\n0.379312 0.627618 0.239807 Mn\n0.379361 0.132614 0.239747 Mn\n0.989016 0.001610 0.996792 Fe\n0.759374 0.247074 0.505873 Fe\n0.637868 0.848339 0.760126 O\n0.591342 0.371530 0.256865 O\n0.154874 0.881537 0.236901 O\n0.163709 0.383202 0.233629 O\n0.105932 0.857801 0.756894 O\n0.637874 0.391545 0.760125 O\n0.105982 0.385318 0.756899 O\n0.597457 0.871289 0.257414 O\n",
"nsites": 14,
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"elements": [
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"Fe",
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],
"chemical_system": "Fe-Mn-O",
"density": 4.711743947833047,
"density_atomic": 0.08646379492288633,
"volume": 161.91748248484873,
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"formula_full": "Mn4 Fe2 O8",
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"updated_at": "2021-11-28T01:35:33.362000Z",
"spacegroup": 8
},
{
"id": "mp-1045867",
"created_at": "2022-09-04T14:41:57.599195Z",
"structure_string": "Ba4 Mn4 Zn2 Cu2 F28\n1.0\n2.683945 6.935645 0.000000\n-2.683945 6.935645 0.000000\n0.000000 0.847285 14.795006\nBa Mn Zn Cu F\n4 4 2 2 28\ndirect\n0.738795 0.885555 0.626406 Ba\n0.885555 0.738795 0.126406 Ba\n0.261205 0.114445 0.373594 Ba\n0.114445 0.261205 0.873594 Ba\n0.861233 0.899959 0.874044 Mn\n0.138767 0.100041 0.125956 Mn\n0.899959 0.861233 0.374044 Mn\n0.100041 0.138767 0.625956 Mn\n0.435041 0.564959 0.750000 Zn\n0.564959 0.435041 0.250000 Zn\n0.500000 0.500000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.911743 0.096497 0.339418 F\n0.591172 0.127803 0.455224 F\n0.408828 0.872197 0.544776 F\n0.148938 0.346874 0.595391 F\n0.504826 0.397709 0.625885 F\n0.602291 0.495174 0.874115 F\n0.127803 0.591172 0.955224 F\n0.903503 0.088257 0.160582 F\n0.050510 0.622816 0.771822 F\n0.851062 0.653126 0.404609 F\n0.584517 0.186589 0.790462 F\n0.653126 0.851062 0.904609 F\n0.186589 0.584517 0.290462 F\n0.415483 0.813411 0.209538 F\n0.397709 0.504826 0.125885 F\n0.949490 0.377184 0.228178 F\n0.288925 0.871757 0.011078 F\n0.088257 0.903503 0.660582 F\n0.711075 0.128243 0.988922 F\n0.871757 0.288925 0.511078 F\n0.872197 0.408828 0.044776 F\n0.813411 0.415483 0.709538 F\n0.622816 0.050510 0.271822 F\n0.128243 0.711075 0.488922 F\n0.495174 0.602291 0.374115 F\n0.096497 0.911743 0.839418 F\n0.377184 0.949490 0.728178 F\n0.346874 0.148938 0.095391 F\n",
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"formula_full": "Ba4 Mn4 Zn2 Cu2 F28",
"formula_reduced": "Ba2Mn2ZnCuF14",
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"energy": -229.61894047,
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}
]
}