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{
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{
"id": "mp-707027",
"created_at": "2022-09-04T14:42:48.107576Z",
"structure_string": "Ca2 Sc2 Si6 H2 O18\n1.0\n6.866594 0.000000 0.000000\n-0.228941 7.136871 0.000000\n-0.477268 -1.905692 7.327607\nCa Sc Si H O\n2 2 6 2 18\ndirect\n0.343375 0.914555 0.668491 Ca\n0.656625 0.085445 0.331509 Ca\n0.351160 0.406447 0.643041 Sc\n0.648840 0.593553 0.356959 Sc\n0.175608 0.089962 0.258825 Si\n0.824392 0.910038 0.741175 Si\n0.143360 0.523714 0.278381 Si\n0.856640 0.476286 0.721619 Si\n0.366293 0.740163 0.045521 Si\n0.633707 0.259837 0.954479 Si\n0.970647 0.839025 0.305132 H\n0.029353 0.160975 0.694868 H\n0.666176 0.872141 0.563343 O\n0.333824 0.127859 0.436657 O\n0.671938 0.420493 0.561813 O\n0.328062 0.579507 0.438187 O\n0.438834 0.240025 0.815853 O\n0.561166 0.759975 0.184147 O\n0.972569 0.976847 0.289984 O\n0.027431 0.023153 0.710016 O\n0.946128 0.630652 0.347419 O\n0.053872 0.369348 0.652581 O\n0.394767 0.673709 0.828331 O\n0.605233 0.326291 0.171669 O\n0.101670 0.288476 0.215572 O\n0.898330 0.711524 0.784428 O\n0.204562 0.594771 0.099367 O\n0.795438 0.405229 0.900633 O\n0.280995 0.961814 0.081481 O\n0.719005 0.038186 0.918519 O\n",
"nsites": 30,
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],
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"density": 2.906714317263069,
"density_atomic": 0.08354296204698887,
"volume": 359.0966763080109,
"volume_molar": 7.20843577058333,
"formula_full": "Ca2 Sc2 Si6 H2 O18",
"formula_reduced": "CaScSi3HO9",
"formula_anonymous": "ABCD3E9",
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"updated_at": "2021-11-28T01:35:59.846000Z",
"spacegroup": 2
},
{
"id": "mp-30129",
"created_at": "2022-09-04T14:42:50.386580Z",
"structure_string": "Li16 Ta4 N12\n1.0\n-2.467401 4.882388 7.107874\n2.467401 -4.882388 7.107874\n2.467401 4.882388 -7.107873\nLi Ta N\n16 4 12\ndirect\n0.879045 0.938490 0.987968 Li\n0.620955 0.608924 0.059445 Li\n0.049478 0.561510 0.440555 Li\n0.450521 0.891076 0.512032 Li\n0.120955 0.061510 0.012032 Li\n0.379045 0.391076 0.940555 Li\n0.950522 0.438490 0.559445 Li\n0.549478 0.108924 0.487969 Li\n0.475700 0.225700 0.250000 Li\n0.024300 0.274300 0.750000 Li\n0.524300 0.774300 0.750000 Li\n0.975700 0.725700 0.250000 Li\n0.250000 0.654678 0.404678 Li\n0.750000 0.845322 0.095322 Li\n0.750000 0.345322 0.595322 Li\n0.250000 0.154678 0.904678 Li\n0.669333 0.419333 0.250000 Ta\n0.830667 0.080667 0.750000 Ta\n0.330667 0.580667 0.750000 Ta\n0.169333 0.919333 0.250000 Ta\n0.865463 0.750000 0.615463 N\n0.634537 0.250000 0.884537 N\n0.134537 0.250000 0.384537 N\n0.365463 0.750000 0.115463 N\n0.461075 0.517450 0.305597 N\n0.038925 0.344522 0.056375 N\n0.788147 0.982550 0.443625 N\n0.711853 0.155478 0.194403 N\n0.538925 0.482550 0.694403 N\n0.961075 0.655478 0.943625 N\n0.211853 0.017450 0.556375 N\n0.288147 0.844522 0.805597 N\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Li",
"Ta",
"N"
],
"chemical_system": "Li-N-Ta",
"density": 4.862359677416221,
"density_atomic": 0.09342825566413299,
"volume": 342.50880285122105,
"volume_molar": 6.44573819471607,
"formula_full": "Li16 Ta4 N12",
"formula_reduced": "Li4TaN3",
"formula_anonymous": "AB3C4",
"energy": -211.43488814,
"energy_per_atom": -6.607340254375,
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"updated_at": "2021-11-28T01:35:53.112000Z",
"spacegroup": 73
},
{
"id": "mp-1093608",
"created_at": "2022-09-04T14:42:52.323832Z",
"structure_string": "La2 Ga1 Cu1\n1.0\n-5.347984 7.314074 10.245096\n5.347984 -7.314074 10.245096\n5.347984 7.314074 -10.245096\nLa Ga Cu\n2 1 1\ndirect\n0.000000 0.243737 0.243737 La\n0.000000 0.756263 0.756263 La\n0.000000 0.500000 0.500000 Ga\n0.000000 0.000000 0.000000 Cu\n",
"nsites": 4,
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"elements": [
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],
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"density_atomic": 0.0024953675230656304,
"volume": 1602.9702891563988,
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"formula_full": "La2 Ga1 Cu1",
"formula_reduced": "La2GaCu",
"formula_anonymous": "ABC2",
"energy": -9.58233865,
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"updated_at": "2021-11-28T01:35:55.104000Z",
"spacegroup": 71
},
{
"id": "mp-4182",
"created_at": "2022-09-04T14:42:53.469498Z",
"structure_string": "Cr2 Ag2 S4\n1.0\n2.938308 1.771264 0.859948\n-2.938310 1.771265 -0.859944\n-5.836523 0.000017 12.501413\nCr Ag S\n2 2 4\ndirect\n0.499408 0.500587 0.499472 Cr\n0.999406 0.000605 0.999469 Cr\n0.076261 0.923736 0.230222 Ag\n0.576262 0.423736 0.730228 Ag\n0.135067 0.864934 0.408845 S\n0.635063 0.364940 0.908845 S\n0.366665 0.633333 0.097859 S\n0.866668 0.133329 0.597860 S\n",
"nsites": 8,
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"elements": [
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"Ag",
"S"
],
"chemical_system": "Ag-Cr-S",
"density": 5.029493241696318,
"density_atomic": 0.05408765537950014,
"volume": 147.9080567251228,
"volume_molar": 11.134039214209427,
"formula_full": "Cr2 Ag2 S4",
"formula_reduced": "CrAgS2",
"formula_anonymous": "ABC2",
"energy": -47.3365861,
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"updated_at": "2021-11-28T01:35:54.456000Z",
"spacegroup": 160
},
{
"id": "mp-1663238",
"created_at": "2022-09-04T14:42:50.379020Z",
"structure_string": "Li2 Mn2 P6 O18\n1.0\n-0.506012 -1.251906 6.753810\n6.713556 -0.164043 0.365554\n0.583368 7.420111 -0.049591\nLi Mn P O\n2 2 6 18\ndirect\n0.438572 0.154672 0.180822 Li\n0.561277 0.845374 0.819241 Li\n0.080293 0.834685 0.854310 Mn\n0.919698 0.165306 0.145644 Mn\n0.777740 0.140000 0.557245 P\n0.222259 0.860033 0.442758 P\n0.119339 0.326266 0.778632 P\n0.880701 0.673696 0.221338 P\n0.559880 0.351184 0.801227 P\n0.440133 0.648859 0.198761 P\n0.208889 0.046009 0.318002 O\n0.791033 0.954033 0.682028 O\n0.719679 0.121749 0.352702 O\n0.280267 0.878249 0.647307 O\n0.104794 0.163223 0.926602 O\n0.895278 0.836700 0.073384 O\n0.627006 0.187522 0.947955 O\n0.372949 0.812476 0.052027 O\n0.988855 0.253555 0.588279 O\n0.011208 0.746335 0.411708 O\n0.634045 0.299843 0.614264 O\n0.366071 0.700273 0.385770 O\n0.327810 0.317207 0.720028 O\n0.672224 0.682780 0.279920 O\n0.395760 0.437444 0.161829 O\n0.604244 0.562587 0.838227 O\n0.939293 0.468862 0.190114 O\n0.060703 0.531080 0.809878 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 2.9378240749450613,
"density_atomic": 0.08289560360369665,
"volume": 337.7742459523073,
"volume_molar": 7.264728765098767,
"formula_full": "Li2 Mn2 P6 O18",
"formula_reduced": "LiMn(PO3)3",
"formula_anonymous": "ABC3D9",
"energy": -216.87233431,
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"updated_at": "2021-11-28T01:35:48.738000Z",
"spacegroup": 2
},
{
"id": "mp-1195969",
"created_at": "2022-09-04T14:42:48.400442Z",
"structure_string": "Ca8 H112 I16 O56\n1.0\n-9.848422 0.000000 0.460556\n0.112655 0.000000 -15.038318\n0.000000 -16.626206 0.000000\nCa H I O\n8 112 16 56\ndirect\n0.962873 0.746759 0.603090 Ca\n0.037127 0.753241 0.103090 Ca\n0.037127 0.253241 0.396910 Ca\n0.962873 0.246759 0.896910 Ca\n0.545957 0.767116 0.651811 Ca\n0.454043 0.732884 0.151811 Ca\n0.454043 0.232884 0.348189 Ca\n0.545957 0.267116 0.848189 Ca\n0.462555 0.865177 0.501435 H\n0.537445 0.634823 0.001435 H\n0.537445 0.134823 0.498565 H\n0.462555 0.365177 0.998565 H\n0.766136 0.905012 0.617598 H\n0.233864 0.594988 0.117598 H\n0.233864 0.094988 0.382402 H\n0.766136 0.405012 0.882402 H\n0.733955 0.866139 0.532035 H\n0.266045 0.633861 0.032035 H\n0.266045 0.133861 0.467965 H\n0.733955 0.366139 0.967965 H\n0.887019 0.701888 0.428054 H\n0.112981 0.798112 0.928054 H\n0.112981 0.298112 0.571946 H\n0.887019 0.201888 0.071946 H\n0.468983 0.564136 0.637938 H\n0.531017 0.935864 0.137938 H\n0.531017 0.435864 0.362062 H\n0.468983 0.064136 0.862062 H\n0.200508 0.676474 0.509226 H\n0.799492 0.823526 0.009226 H\n0.799492 0.323526 0.490774 H\n0.200508 0.176474 0.990774 H\n0.309971 0.834525 0.748606 H\n0.690029 0.665475 0.248606 H\n0.690029 0.165475 0.251394 H\n0.309971 0.334525 0.751394 H\n0.029590 0.949335 0.607002 H\n0.970410 0.550665 0.107002 H\n0.970410 0.050665 0.392998 H\n0.029590 0.449335 0.892998 H\n0.778638 0.644599 0.719779 H\n0.221362 0.855401 0.219779 H\n0.221362 0.355401 0.280221 H\n0.778638 0.144599 0.780221 H\n0.619390 0.801654 0.829692 H\n0.380610 0.698346 0.329692 H\n0.380610 0.198346 0.170308 H\n0.619390 0.301654 0.670308 H\n0.738063 0.609051 0.634251 H\n0.261937 0.890949 0.134251 H\n0.261937 0.390949 0.365749 H\n0.738063 0.109051 0.865749 H\n0.381844 0.907799 0.571110 H\n0.618156 0.592201 0.071110 H\n0.618156 0.092201 0.428890 H\n0.381844 0.407799 0.928890 H\n0.521650 0.971251 0.681445 H\n0.478350 0.528749 0.181445 H\n0.478350 0.028749 0.318555 H\n0.521650 0.471251 0.818555 H\n0.038070 0.652495 0.757392 H\n0.961930 0.847505 0.257392 H\n0.961930 0.347505 0.242608 H\n0.038070 0.152495 0.742608 H\n0.120706 0.606071 0.691251 H\n0.879294 0.893929 0.191251 H\n0.879294 0.393929 0.308749 H\n0.120706 0.106071 0.808749 H\n0.527785 0.651535 0.492267 H\n0.472215 0.848465 0.992267 H\n0.472215 0.348465 0.507733 H\n0.527785 0.151535 0.007733 H\n0.250035 0.742807 0.714375 H\n0.749965 0.757193 0.214375 H\n0.749965 0.257193 0.285625 H\n0.250035 0.242807 0.785625 H\n0.991331 0.541276 0.581553 H\n0.008669 0.958724 0.081553 H\n0.008669 0.458724 0.418447 H\n0.991331 0.041276 0.918447 H\n0.898288 0.566327 0.508751 H\n0.101712 0.933673 0.008751 H\n0.101712 0.433673 0.491249 H\n0.898288 0.066327 0.991249 H\n0.260594 0.769015 0.543117 H\n0.739406 0.730985 0.043117 H\n0.739406 0.230985 0.456883 H\n0.260594 0.269015 0.956883 H\n0.922111 0.804715 0.432732 H\n0.077889 0.695285 0.932732 H\n0.077889 0.195285 0.567268 H\n0.922111 0.304715 0.067268 H\n0.840363 0.803973 0.765769 H\n0.159637 0.696027 0.265769 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I\n0.649442 0.438954 0.589394 I\n0.840249 0.060832 0.152863 I\n0.159751 0.439168 0.652863 I\n0.159751 0.939168 0.847137 I\n0.840249 0.560832 0.347137 I\n0.628021 0.420570 0.107196 I\n0.371979 0.079430 0.607196 I\n0.371979 0.579430 0.892804 I\n0.628021 0.920570 0.392804 I\n0.757772 0.664420 0.664775 O\n0.242228 0.835580 0.164775 O\n0.242228 0.335580 0.335225 O\n0.757772 0.164420 0.835225 O\n0.751284 0.848423 0.588157 O\n0.248716 0.651577 0.088157 O\n0.248716 0.151577 0.411843 O\n0.751284 0.348423 0.911843 O\n0.564711 0.919695 0.705400 O\n0.435289 0.580305 0.205400 O\n0.435289 0.080305 0.294600 O\n0.564711 0.419695 0.794600 O\n0.410733 0.849783 0.551409 O\n0.589267 0.650217 0.051409 O\n0.589267 0.150217 0.448591 O\n0.410733 0.349783 0.948591 O\n0.180315 0.726771 0.543784 O\n0.819685 0.773229 0.043784 O\n0.819685 0.273229 0.456216 O\n0.180315 0.226771 0.956216 O\n0.447606 0.618373 0.667129 O\n0.552394 0.881627 0.167129 O\n0.552394 0.381627 0.332871 O\n0.447606 0.118373 0.832871 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"nsites": 192,
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"elements": [
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"I",
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],
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"density": 2.2666014678743434,
"density_atomic": 0.07799995051973271,
"volume": 2461.540023046901,
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"formula_full": "Ca8 H112 I16 O56",
"formula_reduced": "CaH14I2O7",
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"energy": -955.90206592,
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"spacegroup": 14
},
{
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"id": "mp-504969",
"created_at": "2022-09-04T14:42:45.093329Z",
"structure_string": "Ni6 As4 O16\n1.0\n6.020007 -0.000032 -0.000002\n-3.010033 5.696299 0.000175\n-0.000002 0.000350 8.286978\nNi As O\n6 4 16\ndirect\n0.499833 0.999995 0.500001 Ni\n0.116230 0.732374 0.250071 Ni\n0.383837 0.267637 0.749934 Ni\n0.999827 0.000004 0.999993 Ni\n0.883924 0.267644 0.750120 Ni\n0.616296 0.732363 0.249891 Ni\n0.376420 0.753041 0.884982 As\n0.623377 0.246961 0.115017 As\n0.123459 0.247016 0.384958 As\n0.876445 0.752982 0.615039 As\n0.252644 0.505192 0.766777 O\n0.747465 0.494808 0.233222 O\n0.247518 0.494824 0.266646 O\n0.752682 0.505175 0.733351 O\n0.999448 0.998584 0.749645 O\n0.000862 0.001414 0.250350 O\n0.500837 0.001439 0.249706 O\n0.499400 0.998561 0.750293 O\n0.857833 0.241459 0.999120 O\n0.616369 0.758535 0.000883 O\n0.642024 0.758504 0.499145 O\n0.883522 0.241496 0.500859 O\n0.141994 0.758588 0.000845 O\n0.383403 0.241408 0.999152 O\n0.357956 0.241560 0.500843 O\n0.116396 0.758436 0.499157 O\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Ni",
"As",
"O"
],
"chemical_system": "As-Ni-O",
"density": 5.304840529394265,
"density_atomic": 0.09149315605248774,
"volume": 284.17426091503864,
"volume_molar": 6.582066921535881,
"formula_full": "Ni6 As4 O16",
"formula_reduced": "Ni3(AsO4)2",
"formula_anonymous": "A2B3C8",
"energy": -172.20825014,
"energy_per_atom": -6.623394236153846,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -145.97025014,
"band_gap": 1.8668,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:57.706000Z",
"spacegroup": 64
}
]
}