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{
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{
"id": "mp-1221661",
"created_at": "2022-09-04T14:43:10.374122Z",
"structure_string": "Mn2 Co2 B2\n1.0\n0.000000 3.526210 3.607259\n2.093162 0.000000 3.607259\n2.093162 3.526210 0.000000\nMn Co B\n2 2 2\ndirect\n0.338163 0.661837 0.338163 Mn\n0.661837 0.338163 0.661837 Mn\n0.166659 0.166659 0.833341 Co\n0.833341 0.833341 0.166659 Co\n0.750000 0.750000 0.750000 B\n0.250000 0.250000 0.250000 B\n",
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},
{
"id": "mp-1218220",
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"structure_string": "Sr2 La2 Al6 O14\n1.0\n5.617558 -5.634159 0.000000\n5.617558 5.634159 0.000000\n0.000000 0.000000 5.287861\nSr La Al O\n2 2 6 14\ndirect\n0.662097 0.662097 0.489814 Sr\n0.337903 0.337903 0.489814 Sr\n0.835810 0.164190 0.510156 La\n0.164190 0.835810 0.510156 La\n0.858061 0.858061 0.038509 Al\n0.643352 0.356648 0.961876 Al\n0.141939 0.141939 0.038509 Al\n0.356648 0.643352 0.961876 Al\n0.500000 0.000000 0.999733 Al\n0.000000 0.500000 0.999733 Al\n0.666143 0.917987 0.186503 O\n0.837798 0.409742 0.808722 O\n0.333857 0.082013 0.186503 O\n0.162202 0.590258 0.808722 O\n0.409742 0.837798 0.808722 O\n0.082013 0.333857 0.186503 O\n0.590258 0.162202 0.808722 O\n0.917987 0.666143 0.186503 O\n0.867806 0.867806 0.707306 O\n0.650644 0.349356 0.291576 O\n0.132194 0.132194 0.707306 O\n0.349356 0.650644 0.291576 O\n0.500000 0.500000 0.833464 O\n0.000000 0.000000 0.187697 O\n",
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"elements": [
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"formula_full": "Sr2 La2 Al6 O14",
"formula_reduced": "SrLaAl3O7",
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"updated_at": "2021-11-28T01:34:53.992000Z",
"spacegroup": 35
},
{
"id": "mp-541674",
"created_at": "2022-09-04T14:46:00.467222Z",
"structure_string": "Na2 Mo4 P6 O24\n1.0\n7.920477 -4.410746 0.000000\n7.920477 4.410746 0.000000\n5.464227 0.000000 7.234008\nNa Mo P O\n2 4 6 24\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 Na\n0.144339 0.144339 0.144339 Mo\n0.355661 0.355661 0.355661 Mo\n0.855661 0.855661 0.855661 Mo\n0.644339 0.644339 0.644339 Mo\n0.250000 0.539400 0.960600 P\n0.539400 0.960600 0.250000 P\n0.960600 0.250000 0.539400 P\n0.750000 0.460600 0.039400 P\n0.460600 0.039400 0.750000 P\n0.039400 0.750000 0.460600 P\n0.917427 0.279342 0.062154 O\n0.279342 0.062154 0.917427 O\n0.062154 0.917427 0.279342 O\n0.220658 0.582573 0.437846 O\n0.582573 0.437846 0.220658 O\n0.437846 0.220658 0.582573 O\n0.082573 0.720658 0.937846 O\n0.720658 0.937846 0.082573 O\n0.937846 0.082573 0.720658 O\n0.779342 0.417427 0.562154 O\n0.417427 0.562154 0.779342 O\n0.562154 0.779342 0.417427 O\n0.990948 0.212160 0.377100 O\n0.212160 0.377100 0.990948 O\n0.377100 0.990948 0.212160 O\n0.287840 0.509052 0.122900 O\n0.509052 0.122900 0.287840 O\n0.122900 0.287840 0.509052 O\n0.009052 0.787840 0.622900 O\n0.787840 0.622900 0.009052 O\n0.622900 0.009052 0.787840 O\n0.712160 0.490948 0.877100 O\n0.490948 0.877100 0.712160 O\n0.877100 0.712160 0.490948 O\n",
"nsites": 36,
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"elements": [
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],
"chemical_system": "Mo-Na-O-P",
"density": 3.283892633482934,
"density_atomic": 0.07122461892165166,
"volume": 505.4432097362379,
"volume_molar": 8.45513932004952,
"formula_full": "Na2 Mo4 P6 O24",
"formula_reduced": "NaMo2(PO4)3",
"formula_anonymous": "AB2C3D12",
"energy": -286.42562735,
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"updated_at": "2021-11-28T01:37:12.322000Z",
"spacegroup": 167
},
{
"id": "mp-1199602",
"created_at": "2022-09-04T14:43:53.132502Z",
"structure_string": "Si12 C40 N4 O28\n1.0\n8.839988 0.000000 0.000000\n0.000000 11.517335 0.000000\n0.000000 0.000000 14.579497\nSi C N O\n12 40 4 28\ndirect\n0.247369 0.744700 0.475932 Si\n0.752631 0.244700 0.524068 Si\n0.252631 0.244700 0.475932 Si\n0.747369 0.744700 0.524068 Si\n0.972418 0.632066 0.376438 Si\n0.027582 0.132066 0.623562 Si\n0.527582 0.132066 0.376438 Si\n0.472418 0.632066 0.623562 Si\n0.472284 0.360422 0.616291 Si\n0.527716 0.860422 0.383709 Si\n0.027716 0.860422 0.616291 Si\n0.972284 0.360422 0.383709 Si\n0.033163 0.487851 0.918880 C\n0.966837 0.987851 0.081120 C\n0.466837 0.987851 0.918880 C\n0.533163 0.487851 0.081120 C\n0.034765 0.397076 0.982343 C\n0.965235 0.897076 0.017657 C\n0.465235 0.897076 0.982343 C\n0.534765 0.397076 0.017657 C\n0.049977 0.379071 0.072374 C\n0.950023 0.879071 0.927626 C\n0.450023 0.879071 0.072374 C\n0.549977 0.379071 0.927626 C\n0.066510 0.493371 0.087731 C\n0.933490 0.993371 0.912269 C\n0.433490 0.993371 0.087731 C\n0.566510 0.493371 0.912269 C\n0.074369 0.606195 0.065540 C\n0.925631 0.106195 0.934460 C\n0.425631 0.106195 0.065540 C\n0.574369 0.606195 0.934460 C\n0.054913 0.583105 0.976464 C\n0.945087 0.083105 0.023536 C\n0.445087 0.083105 0.976464 C\n0.554913 0.583105 0.023536 C\n0.978718 0.983264 0.180744 C\n0.021282 0.483264 0.819256 C\n0.521282 0.483264 0.180744 C\n0.478718 0.983264 0.819256 C\n0.945265 0.183838 0.262422 C\n0.054735 0.683838 0.737578 C\n0.554735 0.683838 0.262422 C\n0.445265 0.183838 0.737578 C\n0.531087 0.587480 0.231477 C\n0.468913 0.087480 0.768523 C\n0.968913 0.087480 0.231477 C\n0.031087 0.587480 0.768523 C\n0.035648 0.789275 0.251169 C\n0.964352 0.289275 0.748831 C\n0.464352 0.289275 0.251169 C\n0.535648 0.789275 0.748831 C\n0.514153 0.382467 0.220651 N\n0.485847 0.882467 0.779349 N\n0.985847 0.882467 0.220651 N\n0.014153 0.382467 0.779349 N\n0.959523 0.494557 0.353267 O\n0.040477 0.994557 0.646733 O\n0.540477 0.994557 0.353267 O\n0.459523 0.494557 0.646733 O\n0.845279 0.667052 0.452421 O\n0.154721 0.167052 0.547579 O\n0.654721 0.167052 0.452421 O\n0.345279 0.667052 0.547579 O\n0.642155 0.318876 0.591502 O\n0.357845 0.818876 0.408498 O\n0.857845 0.818876 0.591502 O\n0.142155 0.318876 0.408498 O\n0.936674 0.706499 0.282209 O\n0.063326 0.206499 0.717791 O\n0.563326 0.206499 0.282209 O\n0.436674 0.706499 0.717791 O\n0.412828 0.286004 0.707347 O\n0.587172 0.786004 0.292653 O\n0.087172 0.786004 0.707347 O\n0.912828 0.286004 0.292653 O\n0.140609 0.659131 0.415886 O\n0.859391 0.159131 0.584114 O\n0.359391 0.159131 0.415886 O\n0.640609 0.659131 0.584114 O\n0.358069 0.337220 0.531300 O\n0.641931 0.837220 0.468700 O\n0.141931 0.837220 0.531300 O\n0.858069 0.337220 0.468700 O\n",
"nsites": 84,
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"elements": [
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"C",
"N",
"O"
],
"chemical_system": "C-N-O-Si",
"density": 1.4782851638437686,
"density_atomic": 0.05658913695913925,
"volume": 1484.3838325481627,
"volume_molar": 10.641867120801553,
"formula_full": "Si12 C40 N4 O28",
"formula_reduced": "Si3C10NO7",
"formula_anonymous": "AB3C7D10",
"energy": -668.3377452599999,
"energy_per_atom": -7.956401729285713,
"energy_above_hull": null,
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"spacegroup": 29
},
{
"id": "mp-1047494",
"created_at": "2022-09-04T14:40:24.411939Z",
"structure_string": "Ca4 Y2 Mn2 O10\n1.0\n-2.714419 2.804581 8.231799\n2.714419 -2.804581 8.231799\n2.714419 2.804581 -8.231799\nCa Y Mn O\n4 2 2 10\ndirect\n0.874240 0.892472 0.965377 Ca\n0.572904 0.591137 0.965377 Ca\n0.125760 0.091137 0.018232 Ca\n0.427096 0.392472 0.018232 Ca\n0.210183 0.711660 0.421844 Y\n0.789817 0.211660 0.501477 Y\n0.000000 0.512720 0.512720 Mn\n0.500000 0.012720 0.512720 Mn\n0.172275 0.302786 0.975061 O\n0.827725 0.802786 0.130511 O\n0.795377 0.423399 0.479106 O\n0.204623 0.683729 0.628023 O\n0.444293 0.923399 0.628023 O\n0.555707 0.183729 0.479106 O\n0.767853 0.773843 0.511115 O\n0.232147 0.743262 0.005991 O\n0.237271 0.243262 0.511115 O\n0.762729 0.273843 0.005991 O\n",
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"volume": 250.66841959324483,
"volume_molar": 8.386447260429236,
"formula_full": "Ca4 Y2 Mn2 O10",
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"energy": -143.21614763,
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"spacegroup": 46
},
{
"id": "mp-1385787",
"created_at": "2022-09-04T14:42:11.203816Z",
"structure_string": "Ti3 Zn2 O8\n1.0\n2.995619 5.249047 0.000000\n-2.995619 5.249047 0.000000\n0.000000 1.915961 4.636747\nTi Zn O\n3 2 8\ndirect\n0.000000 0.000000 0.500000 Ti\n0.733031 0.266969 0.000000 Ti\n0.266969 0.733031 0.000000 Ti\n0.714995 0.714995 0.348112 Zn\n0.285005 0.285005 0.651888 Zn\n0.394654 0.394654 0.926687 O\n0.605346 0.605346 0.073313 O\n0.892312 0.892312 0.921517 O\n0.107688 0.107688 0.078483 O\n0.340974 0.887040 0.590049 O\n0.887040 0.340974 0.590049 O\n0.112960 0.659026 0.409951 O\n0.659026 0.112960 0.409951 O\n",
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"density": 4.582600113146906,
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"volume": 145.81776361798038,
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"formula_full": "Ti3 Zn2 O8",
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{
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"structure_string": "Pu1 Pt5\n1.0\n2.671354 -4.626922 0.000000\n2.671354 4.626922 0.000000\n0.000000 0.000000 4.468113\nPu Pt\n1 5\ndirect\n0.000000 0.000000 0.000000 Pu\n0.000000 0.500000 0.500000 Pt\n0.333333 0.666667 0.000000 Pt\n0.666667 0.333333 0.000000 Pt\n0.500000 0.000000 0.500000 Pt\n0.500000 0.500000 0.500000 Pt\n",
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"formula_full": "Pu1 Pt5",
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"energy": -47.73937213,
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"spacegroup": 191
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{
"id": "mp-756321",
"created_at": "2022-09-04T14:45:58.729186Z",
"structure_string": "Li2 V3 Fe1 O8\n1.0\n5.066553 -2.968661 0.000000\n5.066553 2.968661 0.000000\n3.327116 0.000000 4.838719\nLi V Fe O\n2 3 1 8\ndirect\n0.874744 0.874744 0.874744 Li\n0.125256 0.125256 0.125256 Li\n0.000000 0.500000 0.500000 V\n0.500000 0.000000 0.500000 V\n0.500000 0.500000 0.000000 V\n0.500000 0.500000 0.500000 Fe\n0.739310 0.739310 0.739310 O\n0.740155 0.740155 0.287895 O\n0.740155 0.287895 0.740155 O\n0.287895 0.740155 0.740155 O\n0.712105 0.259845 0.259845 O\n0.259845 0.712105 0.259845 O\n0.259845 0.259845 0.712105 O\n0.260690 0.260690 0.260690 O\n",
"nsites": 14,
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"elements": [
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],
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"volume": 145.5571671705663,
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"formula_full": "Li2 V3 Fe1 O8",
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{
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