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{
"id": "mp-1222791",
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"structure_string": "La1 Zn1 Ni4\n1.0\n0.000000 0.000000 -3.966051\n-2.557774 -4.429641 0.000000\n-2.557665 4.429579 0.000000\nLa Zn Ni\n1 1 4\ndirect\n0.000000 0.999974 0.000015 La\n0.000000 0.333329 0.666673 Zn\n0.000000 0.666612 0.333338 Ni\n0.500000 0.502554 0.005081 Ni\n0.500000 0.502529 0.497459 Ni\n0.500000 0.994903 0.497434 Ni\n",
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{
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"structure_string": "V4 Cu4 O14\n1.0\n0.000000 4.460800 10.368300\n3.217309 0.000000 10.368300\n3.217309 4.460800 0.000000\nV Cu O\n4 4 14\ndirect\n0.187200 0.411921 0.619139 V\n0.781741 0.619139 0.411921 V\n0.630861 0.468259 0.062800 V\n0.838079 0.062800 0.468259 V\n0.713305 0.959492 0.029948 Cu\n0.297255 0.029948 0.959492 Cu\n0.220052 0.952745 0.536695 Cu\n0.290508 0.536695 0.952745 Cu\n0.900391 0.599609 0.599609 O\n0.650391 0.349609 0.349609 O\n0.396662 0.279815 0.301863 O\n0.021660 0.301863 0.279815 O\n0.948137 0.228340 0.853338 O\n0.970185 0.853338 0.228340 O\n0.084899 0.630700 0.800623 O\n0.483777 0.800623 0.630700 O\n0.076082 0.924881 0.524610 O\n0.474427 0.524610 0.924881 O\n0.725390 0.775573 0.173918 O\n0.325119 0.173918 0.775573 O\n0.619300 0.165101 0.766223 O\n0.449377 0.766223 0.165101 O\n",
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"updated_at": "2021-11-28T01:37:35.863000Z",
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},
{
"id": "mp-1080485",
"created_at": "2022-09-04T14:46:35.635981Z",
"structure_string": "Nd4 Pt4\n1.0\n4.661060 0.000000 0.000000\n0.000000 5.712140 0.000000\n0.000000 0.000000 7.332552\nNd Pt\n4 4\ndirect\n0.250000 0.363206 0.680840 Nd\n0.250000 0.136794 0.180840 Nd\n0.750000 0.636794 0.319160 Nd\n0.750000 0.863206 0.819160 Nd\n0.250000 0.849633 0.545101 Pt\n0.250000 0.650367 0.045101 Pt\n0.750000 0.150367 0.454899 Pt\n0.750000 0.349633 0.954899 Pt\n",
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"volume": 195.22646392616093,
"volume_molar": 14.696015573005042,
"formula_full": "Nd4 Pt4",
"formula_reduced": "NdPt",
"formula_anonymous": "AB",
"energy": -52.48800458,
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"spacegroup": 62
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{
"id": "mp-1516440",
"created_at": "2022-09-04T14:46:35.639128Z",
"structure_string": "Eu2 Mn1 W1 O6\n1.0\n0.000000 -4.075153 -4.075153\n4.075153 -0.000000 -4.075153\n4.075153 -4.075153 0.000000\nEu Mn W O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Eu\n0.750000 0.750000 0.750000 Eu\n0.000000 -0.000000 -0.000000 Mn\n0.500000 0.500000 0.500000 W\n0.738899 0.261101 0.261101 O\n0.261101 0.738899 0.738899 O\n0.738899 0.261101 0.738899 O\n0.261101 0.738899 0.261101 O\n0.738899 0.738899 0.261101 O\n0.261101 0.261101 0.738899 O\n",
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"formula_full": "Eu2 Mn1 W1 O6",
"formula_reduced": "Eu2MnWO6",
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"updated_at": "2021-11-28T01:37:41.571000Z",
"spacegroup": 225
},
{
"id": "mp-697022",
"created_at": "2022-09-04T14:46:35.367251Z",
"structure_string": "Ca12 Si4 H12 O26\n1.0\n5.053369 -8.752692 0.000000\n5.053369 8.752692 0.000000\n0.000000 0.000000 7.558520\nCa Si H O\n12 4 12 26\ndirect\n0.041939 0.374955 0.377431 Ca\n0.333016 0.958061 0.377431 Ca\n0.045752 0.382821 0.871062 Ca\n0.337069 0.954248 0.871062 Ca\n0.382821 0.337069 0.128938 Ca\n0.374955 0.333016 0.622569 Ca\n0.617179 0.662931 0.871062 Ca\n0.625045 0.666984 0.377431 Ca\n0.958061 0.625045 0.622569 Ca\n0.662931 0.045752 0.128938 Ca\n0.954248 0.617179 0.128938 Ca\n0.666984 0.041939 0.622569 Ca\n0.333333 0.666667 0.096598 Si\n0.333333 0.666667 0.656940 Si\n0.666667 0.333333 0.903402 Si\n0.666667 0.333333 0.343060 Si\n0.996142 0.833866 0.371275 H\n0.005904 0.825562 0.875693 H\n0.174438 0.180342 0.875693 H\n0.166134 0.162276 0.371275 H\n0.162276 0.996142 0.628725 H\n0.180342 0.005904 0.124307 H\n0.837724 0.003858 0.371275 H\n0.819658 0.994096 0.875693 H\n0.833866 0.837724 0.628725 H\n0.825562 0.819658 0.124307 H\n0.994096 0.174438 0.124307 H\n0.003858 0.166134 0.628725 H\n0.067293 0.795471 0.368916 O\n0.075585 0.785312 0.881075 O\n0.152360 0.556186 0.147728 O\n0.153115 0.554900 0.605308 O\n0.401785 0.846885 0.605308 O\n0.403826 0.847640 0.147728 O\n0.333333 0.666667 0.876589 O\n0.214688 0.290273 0.881075 O\n0.204529 0.271821 0.368916 O\n0.443814 0.596174 0.147728 O\n0.445100 0.598215 0.605308 O\n0.709727 0.924415 0.881075 O\n0.271821 0.067293 0.631084 O\n0.290273 0.075585 0.118925 O\n0.728179 0.932707 0.368916 O\n0.556186 0.403826 0.852272 O\n0.554900 0.401785 0.394692 O\n0.785312 0.709727 0.118925 O\n0.795471 0.728179 0.631084 O\n0.666667 0.333333 0.123411 O\n0.598215 0.153115 0.394692 O\n0.596174 0.152360 0.852272 O\n0.847640 0.443814 0.852272 O\n0.846885 0.445100 0.394692 O\n0.924415 0.214688 0.118925 O\n0.932707 0.204529 0.631084 O\n",
"nsites": 54,
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"elements": [
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"Si",
"H",
"O"
],
"chemical_system": "Ca-H-O-Si",
"density": 2.5365155904334724,
"density_atomic": 0.08076149310037976,
"volume": 668.6354836565804,
"volume_molar": 7.456698147612236,
"formula_full": "Ca12 Si4 H12 O26",
"formula_reduced": "Ca6Si2H6O13",
"formula_anonymous": "A2B6C6D13",
"energy": -363.13399454,
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"updated_at": "2021-11-28T01:37:40.970000Z",
"spacegroup": 147
},
{
"id": "mp-1199952",
"created_at": "2022-09-04T14:46:35.381183Z",
"structure_string": "Nd12 In2 Fe26\n1.0\n8.094790 0.000000 0.000000\n0.000000 8.094790 0.000000\n-4.047395 -4.047395 11.808100\nNd In Fe\n12 2 26\ndirect\n0.604327 0.604327 0.208654 Nd\n0.104327 0.104327 0.208654 Nd\n0.395673 0.395673 0.791346 Nd\n0.895673 0.895673 0.791346 Nd\n0.978914 0.478914 0.630975 Nd\n0.652060 0.152060 0.630975 Nd\n0.152060 0.978914 0.630975 Nd\n0.478914 0.652060 0.630975 Nd\n0.021086 0.521086 0.369025 Nd\n0.347940 0.847940 0.369025 Nd\n0.847940 0.021086 0.369025 Nd\n0.521086 0.347940 0.369025 Nd\n0.250000 0.250000 0.500000 In\n0.750000 0.750000 0.500000 In\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.710034 0.566505 0.000000 Fe\n0.289966 0.433495 0.000000 Fe\n0.789966 0.066505 0.000000 Fe\n0.210034 0.933495 0.000000 Fe\n0.566505 0.289966 0.000000 Fe\n0.433495 0.710034 0.000000 Fe\n0.066505 0.210034 0.000000 Fe\n0.933495 0.789966 0.000000 Fe\n0.120671 0.620671 0.883185 Fe\n0.762514 0.262514 0.883185 Fe\n0.262514 0.120671 0.883185 Fe\n0.620671 0.762514 0.883185 Fe\n0.879329 0.379329 0.116815 Fe\n0.237486 0.737486 0.116815 Fe\n0.737486 0.879329 0.116815 Fe\n0.379329 0.237486 0.116815 Fe\n0.293714 0.793714 0.813036 Fe\n0.519321 0.019321 0.813036 Fe\n0.019321 0.293714 0.813036 Fe\n0.793714 0.519321 0.813036 Fe\n0.706286 0.206286 0.186964 Fe\n0.480679 0.980679 0.186964 Fe\n0.980679 0.706286 0.186964 Fe\n0.206286 0.480679 0.186964 Fe\n",
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"formula_full": "Nd12 In2 Fe26",
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{
"id": "mp-1095708",
"created_at": "2022-09-04T14:46:35.383736Z",
"structure_string": "Mg30 Cr1 Sn1 O32\n1.0\n8.587669 0.000000 0.000000\n0.000000 8.587669 0.000000\n0.000000 0.000000 8.657044\nMg Cr Sn O\n30 1 1 32\ndirect\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.253312 0.253312 0.000000 Mg\n0.253312 0.746688 0.000000 Mg\n0.746688 0.253312 0.000000 Mg\n0.746688 0.746688 0.000000 Mg\n0.250376 0.250376 0.500000 Mg\n0.250376 0.749624 0.500000 Mg\n0.749624 0.250376 0.500000 Mg\n0.749624 0.749624 0.500000 Mg\n0.000000 0.254225 0.254513 Mg\n0.000000 0.745775 0.254513 Mg\n0.500000 0.250824 0.251963 Mg\n0.500000 0.749176 0.251963 Mg\n0.000000 0.254225 0.745487 Mg\n0.000000 0.745775 0.745487 Mg\n0.500000 0.250824 0.748037 Mg\n0.500000 0.749176 0.748037 Mg\n0.254225 0.000000 0.254513 Mg\n0.250824 0.500000 0.251963 Mg\n0.745775 0.000000 0.254513 Mg\n0.749176 0.500000 0.251963 Mg\n0.254225 0.000000 0.745487 Mg\n0.250824 0.500000 0.748037 Mg\n0.745775 0.000000 0.745487 Mg\n0.749176 0.500000 0.748037 Mg\n0.500000 0.500000 0.000000 Cr\n0.000000 0.000000 0.000000 Sn\n0.000000 0.000000 0.270128 O\n0.000000 0.500000 0.252753 O\n0.500000 0.000000 0.252753 O\n0.500000 0.500000 0.264822 O\n0.000000 0.000000 0.729872 O\n0.000000 0.500000 0.747247 O\n0.500000 0.000000 0.747247 O\n0.500000 0.500000 0.735178 O\n0.249521 0.249521 0.248797 O\n0.249521 0.750479 0.248797 O\n0.750479 0.249521 0.248797 O\n0.750479 0.750479 0.248797 O\n0.249521 0.249521 0.751203 O\n0.249521 0.750479 0.751203 O\n0.750479 0.249521 0.751203 O\n0.750479 0.750479 0.751203 O\n0.000000 0.270164 0.000000 O\n0.000000 0.729836 0.000000 O\n0.500000 0.251867 0.000000 O\n0.500000 0.748133 0.000000 O\n0.000000 0.252878 0.500000 O\n0.000000 0.747122 0.500000 O\n0.500000 0.248166 0.500000 O\n0.500000 0.751834 0.500000 O\n0.270164 0.000000 0.000000 O\n0.251867 0.500000 0.000000 O\n0.729836 0.000000 0.000000 O\n0.748133 0.500000 0.000000 O\n0.252878 0.000000 0.500000 O\n0.248166 0.500000 0.500000 O\n0.747122 0.000000 0.500000 O\n0.751834 0.500000 0.500000 O\n",
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{
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{
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