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{
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{
"id": "mp-1218259",
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"structure_string": "Sr4 Nd8 Mn12 O36\n1.0\n5.551309 0.000000 0.000000\n0.000000 7.734350 0.000000\n0.000000 0.000000 16.787614\nSr Nd Mn O\n4 8 12 36\ndirect\n0.994606 0.750000 0.841012 Sr\n0.505394 0.750000 0.341012 Sr\n0.005394 0.250000 0.158988 Sr\n0.494606 0.250000 0.658988 Sr\n0.990077 0.750000 0.511803 Nd\n0.990113 0.750000 0.179411 Nd\n0.509887 0.750000 0.679411 Nd\n0.509923 0.750000 0.011803 Nd\n0.009887 0.250000 0.820589 Nd\n0.009923 0.250000 0.488197 Nd\n0.490077 0.250000 0.988197 Nd\n0.490113 0.250000 0.320589 Nd\n0.500543 0.999007 0.833922 Mn\n0.500000 0.000000 0.500000 Mn\n0.499457 0.000993 0.166078 Mn\n0.000000 0.500000 0.000000 Mn\n0.000543 0.499007 0.666078 Mn\n0.999457 0.500993 0.333922 Mn\n0.500543 0.500993 0.833922 Mn\n0.500000 0.500000 0.500000 Mn\n0.499457 0.499007 0.166078 Mn\n0.000000 0.000000 0.000000 Mn\n0.000543 0.000993 0.666078 Mn\n0.999457 0.999007 0.333922 Mn\n0.081354 0.750000 0.996525 O\n0.079461 0.750000 0.659918 O\n0.058455 0.750000 0.328618 O\n0.441545 0.750000 0.828618 O\n0.418646 0.750000 0.496525 O\n0.420539 0.750000 0.159918 O\n0.941545 0.250000 0.671382 O\n0.920539 0.250000 0.340082 O\n0.918646 0.250000 0.003475 O\n0.579461 0.250000 0.840082 O\n0.581354 0.250000 0.503475 O\n0.558455 0.250000 0.171382 O\n0.713834 0.964858 0.930360 O\n0.720029 0.950694 0.592153 O\n0.734388 0.966078 0.255722 O\n0.765612 0.533922 0.755722 O\n0.786166 0.535142 0.430360 O\n0.779971 0.549306 0.092153 O\n0.265612 0.466078 0.744278 O\n0.279971 0.450694 0.407847 O\n0.286166 0.464858 0.069640 O\n0.220029 0.049306 0.907847 O\n0.213834 0.035142 0.569640 O\n0.234388 0.033922 0.244278 O\n0.265612 0.033922 0.744278 O\n0.279971 0.049306 0.407847 O\n0.286166 0.035142 0.069640 O\n0.220029 0.450694 0.907847 O\n0.213834 0.464858 0.569640 O\n0.234388 0.466078 0.244278 O\n0.713834 0.535142 0.930360 O\n0.720029 0.549306 0.592153 O\n0.734388 0.533922 0.255722 O\n0.765612 0.966078 0.755722 O\n0.786166 0.964858 0.430360 O\n0.779971 0.950694 0.092153 O\n",
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"formula_full": "Sr4 Nd8 Mn12 O36",
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"updated_at": "2021-11-28T01:35:59.064000Z",
"spacegroup": 62
},
{
"id": "mp-755405",
"created_at": "2022-09-04T14:41:16.786900Z",
"structure_string": "Sr4 Nd8 O16\n1.0\n3.569392 0.000000 0.000000\n0.000000 10.422819 0.000000\n0.000000 0.000000 12.412268\nSr Nd O\n4 8 16\ndirect\n0.750000 0.247420 0.351143 Sr\n0.250000 0.252580 0.851143 Sr\n0.750000 0.747420 0.148857 Sr\n0.250000 0.752580 0.648857 Sr\n0.750000 0.076164 0.612920 Nd\n0.750000 0.080973 0.112424 Nd\n0.250000 0.419027 0.612424 Nd\n0.250000 0.423836 0.112920 Nd\n0.750000 0.576164 0.887080 Nd\n0.750000 0.580973 0.387576 Nd\n0.250000 0.919027 0.887576 Nd\n0.250000 0.923836 0.387080 Nd\n0.250000 0.011012 0.715447 O\n0.750000 0.074762 0.920348 O\n0.250000 0.130714 0.479435 O\n0.250000 0.212916 0.184390 O\n0.750000 0.287084 0.684390 O\n0.750000 0.369286 0.979435 O\n0.250000 0.425238 0.420348 O\n0.750000 0.488988 0.215447 O\n0.250000 0.511012 0.784553 O\n0.750000 0.574762 0.579652 O\n0.250000 0.630714 0.020565 O\n0.250000 0.712916 0.315610 O\n0.750000 0.787084 0.815610 O\n0.750000 0.869286 0.520565 O\n0.250000 0.925238 0.079652 O\n0.750000 0.988988 0.284553 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
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],
"chemical_system": "Nd-O-Sr",
"density": 6.330404336535173,
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"volume": 461.7751797340384,
"volume_molar": 9.931696899402425,
"formula_full": "Sr4 Nd8 O16",
"formula_reduced": "SrNd2O4",
"formula_anonymous": "AB2C4",
"energy": -223.20828673,
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"updated_at": "2021-11-28T01:35:14.707000Z",
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},
{
"id": "mp-18940",
"created_at": "2022-09-04T14:47:39.341400Z",
"structure_string": "Sr4 Ni2 Mo2 O12\n1.0\n4.861218 0.000010 -2.805046\n-1.594873 4.617346 2.850861\n6.503516 -4.550387 5.655937\nSr Ni Mo O\n4 2 2 12\ndirect\n0.624999 0.375000 0.125000 Sr\n0.124999 0.875000 0.625000 Sr\n0.375001 0.625000 0.875000 Sr\n0.875001 0.125000 0.375000 Sr\n0.250000 0.750000 0.250000 Ni\n0.750000 0.250000 0.750000 Ni\n0.000001 0.000001 0.000004 Mo\n0.499999 0.499999 0.499996 Mo\n0.120884 0.362644 0.120881 O\n0.620885 0.862649 0.620883 O\n0.879115 0.637351 0.879117 O\n0.379116 0.137356 0.379119 O\n0.157964 0.358802 0.641202 O\n0.657969 0.858801 0.141201 O\n0.681977 0.399579 0.600421 O\n0.181982 0.899582 0.100417 O\n0.818023 0.100421 0.899579 O\n0.318018 0.600418 0.399583 O\n0.342036 0.141198 0.858798 O\n0.842031 0.641199 0.358799 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 5.570687181240576,
"density_atomic": 0.07877398760595766,
"volume": 253.890917647127,
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"formula_full": "Sr4 Ni2 Mo2 O12",
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"energy": -149.00425450999998,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:38:12.923000Z",
"spacegroup": 87
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{
"id": "mp-1078758",
"created_at": "2022-09-04T14:39:17.760289Z",
"structure_string": "Sr4 Ni2 Ru2 O12\n1.0\n-3.967345 -3.967478 -0.000015\n0.000000 -0.000029 -7.934073\n3.967382 -3.967516 -0.000014\nSr Ni Ru O\n4 2 2 12\ndirect\n0.500000 0.250020 0.000000 Sr\n0.000000 0.749980 0.500000 Sr\n0.500000 0.749980 0.000000 Sr\n0.000000 0.250020 0.500000 Sr\n0.000000 0.000000 0.000000 Ni\n0.500000 0.500000 0.500000 Ni\n0.500000 0.000000 0.500000 Ru\n0.000000 0.500000 0.000000 Ru\n0.000000 0.256283 0.000000 O\n0.500000 0.756291 0.500000 O\n0.243715 0.500000 0.243715 O\n0.743687 0.000000 0.743688 O\n0.243720 0.500000 0.756280 O\n0.743693 0.000000 0.256307 O\n0.000000 0.743717 0.000000 O\n0.500000 0.243709 0.500000 O\n0.756285 0.500000 0.756285 O\n0.256313 0.000000 0.256312 O\n0.756280 0.500000 0.243720 O\n0.256307 0.000000 0.743693 O\n",
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],
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"density": 5.7307488190926446,
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"volume": 249.7725962835352,
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"formula_full": "Sr4 Ni2 Ru2 O12",
"formula_reduced": "Sr2NiRuO6",
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"energy": -139.10028547,
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},
{
"id": "mp-19400",
"created_at": "2022-09-04T14:44:41.066577Z",
"structure_string": "Sr4 Ni2 W2 O12\n1.0\n1.636239 4.628199 2.834231\n-6.545115 -4.628065 5.668373\n4.908924 -0.000095 2.834229\nSr Ni W O\n4 2 2 12\ndirect\n0.124999 0.375001 0.125001 Sr\n0.624996 0.874992 0.624998 Sr\n0.375000 0.124999 0.374999 Sr\n0.875003 0.625009 0.875003 Sr\n0.250001 0.749999 0.250000 Ni\n0.750002 0.249998 0.749995 Ni\n0.999991 0.999974 0.999991 W\n0.500008 0.500026 0.500009 W\n0.136114 0.378709 0.621305 O\n0.636135 0.878720 0.121301 O\n0.878693 0.121291 0.363886 O\n0.378699 0.621280 0.863864 O\n0.621305 0.378709 0.136113 O\n0.121300 0.878720 0.636135 O\n0.621297 0.378707 0.621295 O\n0.121292 0.878717 0.121289 O\n0.363886 0.121292 0.878693 O\n0.863864 0.621281 0.378698 O\n0.878703 0.121294 0.878705 O\n0.378708 0.621283 0.378710 O\n",
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"updated_at": "2021-11-28T01:36:51.435000Z",
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{
"id": "mp-20794",
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"structure_string": "Sr4 Ni2 W2 O12\n1.0\n-5.630229 0.000020 0.000503\n-2.814773 2.815004 -4.046253\n-2.814735 -8.445153 -4.046395\nSr Ni W O\n4 2 2 12\ndirect\n0.249876 0.375086 0.125077 Sr\n0.250023 0.874979 0.624967 Sr\n0.750105 0.624937 0.874886 Sr\n0.749926 0.125089 0.375049 Sr\n0.500108 0.749961 0.249842 Ni\n0.500110 0.249688 0.750192 Ni\n0.999976 0.500012 0.500052 W\n0.000005 0.999961 0.999972 W\n0.758762 0.362090 0.120554 O\n0.758784 0.862050 0.620575 O\n0.241189 0.637971 0.879450 O\n0.241222 0.137963 0.379369 O\n0.283251 0.599763 0.400135 O\n0.283087 0.099716 0.900184 O\n0.716838 0.400274 0.599896 O\n0.716717 0.900340 0.099810 O\n0.800548 0.641518 0.358327 O\n0.800503 0.141433 0.858414 O\n0.199535 0.358593 0.641620 O\n0.199434 0.858577 0.141631 O\n",
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{
"id": "mp-680220",
"created_at": "2022-09-04T14:39:11.952096Z",
"structure_string": "Sr4 Ni40 P24\n1.0\n6.451352 0.000000 0.000000\n0.000000 8.703200 0.000000\n0.000000 0.000000 15.964223\nSr Ni P\n4 40 24\ndirect\n0.250000 0.483743 0.750737 Sr\n0.250000 0.016257 0.250737 Sr\n0.750000 0.516257 0.249263 Sr\n0.750000 0.983743 0.749263 Sr\n0.250000 0.393749 0.294266 Ni\n0.947751 0.046722 0.424403 Ni\n0.250000 0.866845 0.707320 Ni\n0.750000 0.192520 0.960513 Ni\n0.052249 0.546722 0.075597 Ni\n0.998884 0.734007 0.916011 Ni\n0.450166 0.485191 0.423399 Ni\n0.549834 0.985191 0.076601 Ni\n0.750000 0.366845 0.792680 Ni\n0.950166 0.985191 0.076601 Ni\n0.250000 0.277985 0.948373 Ni\n0.250000 0.633155 0.207320 Ni\n0.750000 0.133155 0.292680 Ni\n0.750000 0.307480 0.460513 Ni\n0.250000 0.222015 0.448373 Ni\n0.001116 0.265993 0.083989 Ni\n0.947751 0.453278 0.924403 Ni\n0.998884 0.765993 0.416011 Ni\n0.250000 0.692520 0.539487 Ni\n0.001116 0.234007 0.583989 Ni\n0.552249 0.046722 0.424403 Ni\n0.250000 0.106251 0.794266 Ni\n0.052249 0.953278 0.575597 Ni\n0.501116 0.765993 0.416011 Ni\n0.447751 0.953278 0.575597 Ni\n0.501116 0.734007 0.916011 Ni\n0.447751 0.546722 0.075597 Ni\n0.750000 0.893749 0.205734 Ni\n0.498884 0.265993 0.083989 Ni\n0.552249 0.453278 0.924403 Ni\n0.750000 0.722015 0.051627 Ni\n0.049834 0.485191 0.423399 Ni\n0.750000 0.777985 0.551627 Ni\n0.450166 0.014809 0.923399 Ni\n0.549834 0.514809 0.576601 Ni\n0.950166 0.514809 0.576601 Ni\n0.049834 0.014809 0.923399 Ni\n0.750000 0.606251 0.705734 Ni\n0.498884 0.234007 0.583989 Ni\n0.250000 0.807480 0.039487 Ni\n0.250000 0.941102 0.457323 P\n0.250000 0.114157 0.658535 P\n0.750000 0.058898 0.542677 P\n0.750000 0.580777 0.458945 P\n0.507589 0.233873 0.854778 P\n0.250000 0.645179 0.343617 P\n0.992411 0.233873 0.854778 P\n0.007589 0.733873 0.645222 P\n0.492411 0.766127 0.145222 P\n0.250000 0.558898 0.957323 P\n0.750000 0.919223 0.958945 P\n0.750000 0.354821 0.656383 P\n0.250000 0.419223 0.541055 P\n0.492411 0.733873 0.645222 P\n0.750000 0.145179 0.156383 P\n0.250000 0.385843 0.158535 P\n0.992411 0.266127 0.354778 P\n0.750000 0.885843 0.341465 P\n0.507589 0.266127 0.354778 P\n0.750000 0.614157 0.841465 P\n0.250000 0.080777 0.041055 P\n0.007589 0.766127 0.145222 P\n0.750000 0.441102 0.042677 P\n0.250000 0.854821 0.843617 P\n",
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"volume": 896.3497218519498,
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"formula_full": "Sr4 Ni40 P24",
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"spacegroup": 62
},
{
"id": "mp-1102589",
"created_at": "2022-09-04T14:45:54.330584Z",
"structure_string": "Sr4 Ni4 Ge4\n1.0\n0.000000 -4.186493 0.000000\n-5.745396 0.000000 0.000000\n0.000000 0.000000 -11.400128\nSr Ni Ge\n4 4 4\ndirect\n0.750000 0.380349 0.856380 Sr\n0.750000 0.880349 0.643620 Sr\n0.250000 0.619651 0.143620 Sr\n0.250000 0.119651 0.356380 Sr\n0.750000 0.400001 0.543599 Ni\n0.750000 0.900001 0.956401 Ni\n0.250000 0.599999 0.456401 Ni\n0.250000 0.099999 0.043599 Ni\n0.750000 0.135066 0.128369 Ge\n0.750000 0.635066 0.371631 Ge\n0.250000 0.864934 0.871631 Ge\n0.250000 0.364934 0.628369 Ge\n",
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],
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"volume": 274.2079643446966,
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"formula_full": "Sr4 Ni4 Ge4",
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},
{
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