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{
"id": "mp-1214085",
"created_at": "2022-09-04T14:47:05.431474Z",
"structure_string": "Ce4 Ni24 P10\n1.0\n3.662108 0.000000 0.000000\n0.000000 10.807688 0.000000\n0.000000 4.036042 12.479879\nCe Ni P\n4 24 10\ndirect\n0.250000 0.279163 0.683154 Ce\n0.750000 0.720837 0.316846 Ce\n0.250000 0.246526 0.187724 Ce\n0.750000 0.753474 0.812276 Ce\n0.250000 0.837929 0.138699 Ni\n0.750000 0.162071 0.861301 Ni\n0.250000 0.287881 0.439195 Ni\n0.750000 0.712119 0.560805 Ni\n0.250000 0.070926 0.016265 Ni\n0.750000 0.929074 0.983735 Ni\n0.250000 0.065491 0.446933 Ni\n0.750000 0.934509 0.553067 Ni\n0.250000 0.594963 0.695908 Ni\n0.750000 0.405037 0.304092 Ni\n0.250000 0.581561 0.009098 Ni\n0.750000 0.418439 0.990902 Ni\n0.250000 0.580502 0.508197 Ni\n0.750000 0.419498 0.491803 Ni\n0.250000 0.298224 0.917552 Ni\n0.750000 0.701776 0.082448 Ni\n0.250000 0.994738 0.659316 Ni\n0.750000 0.005262 0.340684 Ni\n0.250000 0.839439 0.437473 Ni\n0.750000 0.160561 0.562527 Ni\n0.250000 0.989937 0.847693 Ni\n0.750000 0.010063 0.152307 Ni\n0.250000 0.565595 0.203075 Ni\n0.750000 0.434405 0.796925 Ni\n0.250000 0.509567 0.871173 P\n0.750000 0.490433 0.128827 P\n0.250000 0.799719 0.982198 P\n0.750000 0.200281 0.017802 P\n0.250000 0.496176 0.377204 P\n0.750000 0.503824 0.622796 P\n0.250000 0.810355 0.613072 P\n0.750000 0.189645 0.386928 P\n0.250000 0.951273 0.259004 P\n0.750000 0.048727 0.740996 P\n",
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{
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"structure_string": "Sr2 As4 Xe6 F36\n1.0\n6.332184 6.306333 0.000000\n-6.332184 6.306333 0.000000\n0.000000 1.678184 11.218654\nSr As Xe F\n2 4 6 36\ndirect\n0.714283 0.714283 0.276996 Sr\n0.285717 0.285717 0.723004 Sr\n0.799743 0.799743 0.600878 As\n0.200257 0.200257 0.399122 As\n0.500000 0.000000 0.000000 As\n0.000000 0.500000 0.000000 As\n0.683689 0.204697 0.335501 Xe\n0.316311 0.795303 0.664499 Xe\n0.795303 0.316311 0.664499 Xe\n0.204697 0.683689 0.335501 Xe\n0.500000 0.500000 0.000000 Xe\n0.000000 0.000000 0.000000 Xe\n0.691817 0.691817 0.508751 F\n0.308183 0.308183 0.491249 F\n0.430350 0.717045 0.361332 F\n0.569650 0.282955 0.638668 F\n0.282955 0.569650 0.638668 F\n0.717045 0.430350 0.361332 F\n0.907780 0.907780 0.167358 F\n0.092220 0.092220 0.832642 F\n0.612713 0.856930 0.071119 F\n0.387287 0.143070 0.928881 F\n0.143070 0.387287 0.928881 F\n0.856930 0.612713 0.071119 F\n0.889638 0.889638 0.465217 F\n0.110362 0.110362 0.534783 F\n0.341554 0.062164 0.401691 F\n0.658446 0.937836 0.598309 F\n0.937836 0.658446 0.598309 F\n0.062164 0.341554 0.401691 F\n0.358459 0.968857 0.120680 F\n0.641541 0.031143 0.879320 F\n0.031143 0.641541 0.879320 F\n0.968857 0.358459 0.120680 F\n0.299222 0.299222 0.271105 F\n0.700778 0.700778 0.728895 F\n0.541287 0.541287 0.171266 F\n0.458713 0.458713 0.828734 F\n0.646939 0.980834 0.314421 F\n0.353061 0.019166 0.685579 F\n0.019166 0.353061 0.685579 F\n0.980834 0.646939 0.314421 F\n0.904537 0.904537 0.687059 F\n0.095463 0.095463 0.312941 F\n0.585739 0.138212 0.072645 F\n0.414261 0.861788 0.927355 F\n0.861788 0.414261 0.927355 F\n0.138212 0.585739 0.072645 F\n",
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"elements": [
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"As",
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"F"
],
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"formula_full": "Sr2 As4 Xe6 F36",
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{
"id": "mp-1074388",
"created_at": "2022-09-04T14:47:09.708791Z",
"structure_string": "Mg16 Si12\n1.0\n6.502540 0.543734 2.534508\n-1.871403 12.116358 -4.766761\n-0.203438 -0.877519 6.961083\nMg Si\n16 12\ndirect\n0.093963 0.020335 0.648294 Mg\n0.438425 0.170673 0.885887 Mg\n0.127929 0.523218 0.694129 Mg\n0.423209 0.724704 0.859486 Mg\n0.138396 0.143302 0.323562 Mg\n0.803511 0.110309 0.125546 Mg\n0.164028 0.606462 0.172507 Mg\n0.735956 0.640894 0.015885 Mg\n0.212199 0.326085 0.765802 Mg\n0.771063 0.323591 0.630450 Mg\n0.083596 0.745692 0.687730 Mg\n0.771879 0.738476 0.498963 Mg\n0.540710 0.336246 0.319558 Mg\n0.089845 0.346333 0.227935 Mg\n0.457731 0.838355 0.406218 Mg\n0.040765 0.845654 0.189205 Mg\n0.851947 0.444104 0.062659 Si\n0.490683 0.502302 0.757738 Si\n0.765857 0.035144 0.453894 Si\n0.285604 0.956857 0.884511 Si\n0.471390 0.155658 0.477733 Si\n0.839940 0.222780 0.878473 Si\n0.421132 0.618362 0.406270 Si\n0.737878 0.861876 0.019442 Si\n0.479625 0.439937 0.057352 Si\n0.827666 0.530382 0.519733 Si\n0.415029 0.966001 0.195038 Si\n0.663204 0.962138 0.752825 Si\n",
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"elements": [
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"volume": 539.2639596362426,
"volume_molar": 11.59829811330147,
"formula_full": "Mg16 Si12",
"formula_reduced": "Mg4Si3",
"formula_anonymous": "A3B4",
"energy": -87.48260564,
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"updated_at": "2021-11-28T01:37:56.056000Z",
"spacegroup": 1
},
{
"id": "mp-545746",
"created_at": "2022-09-04T14:47:02.109204Z",
"structure_string": "K2 S2 O8\n1.0\n-5.103004 0.000000 0.000000\n-0.223597 -5.575596 0.000000\n2.522154 1.694596 6.976592\nK S O\n2 2 8\ndirect\n0.572532 0.808666 0.240331 K\n0.427468 0.191334 0.759669 K\n0.980921 0.716541 0.770555 S\n0.019079 0.283459 0.229445 S\n0.158445 0.148303 0.374582 O\n0.072644 0.126072 0.027106 O\n0.841555 0.851697 0.625418 O\n0.851126 0.482384 0.754286 O\n0.148874 0.517616 0.245714 O\n0.716769 0.283013 0.182235 O\n0.283231 0.716987 0.817765 O\n0.927356 0.873928 0.972894 O\n",
"nsites": 12,
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"elements": [
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"S",
"O"
],
"chemical_system": "K-O-S",
"density": 2.2613596353204333,
"density_atomic": 0.0604533975621119,
"volume": 198.5000096590235,
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"formula_full": "K2 S2 O8",
"formula_reduced": "KSO4",
"formula_anonymous": "ABC4",
"energy": -71.49724704,
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{
"id": "mp-1521595",
"created_at": "2022-09-04T14:47:12.208701Z",
"structure_string": "Ca1 Nd1 Mn4 O12\n1.0\n0.000000 3.725969 3.827170\n0.000000 -3.725969 3.827170\n7.557405 0.000000 0.000000\nCa Nd Mn O\n1 1 4 12\ndirect\n0.509823 0.509823 -0.000000 Ca\n0.981991 0.981991 0.500000 Nd\n0.495269 0.001729 0.754658 Mn\n0.495269 0.001729 0.245342 Mn\n0.001729 0.495269 0.245342 Mn\n0.001729 0.495269 0.754658 Mn\n0.713637 0.287435 0.745372 O\n0.287435 0.713637 0.745372 O\n0.287435 0.713637 0.254628 O\n0.713637 0.287435 0.254628 O\n0.789440 0.789440 0.784893 O\n0.213060 0.213060 0.705268 O\n0.213060 0.213060 0.294732 O\n0.789440 0.789440 0.215107 O\n0.450334 0.059558 -0.000000 O\n0.537465 0.962189 0.500000 O\n0.059558 0.450334 -0.000000 O\n0.962189 0.537465 0.500000 O\n",
"nsites": 18,
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"elements": [
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"Nd",
"Mn",
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],
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"density": 4.59222354746935,
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"volume": 215.5359327112012,
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"formula_full": "Ca1 Nd1 Mn4 O12",
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"spacegroup": 38
},
{
"id": "mp-1018120",
"created_at": "2022-09-04T14:47:04.764335Z",
"structure_string": "Tm1 Sb2\n1.0\n1.765342 -3.130502 0.000000\n1.765342 3.130502 0.000000\n0.000000 0.000000 7.630791\nTm Sb\n1 2\ndirect\n0.000000 0.000000 0.000000 Tm\n0.500000 0.000000 0.679017 Sb\n0.000000 0.500000 0.320983 Sb\n",
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{
"id": "mp-1210531",
"created_at": "2022-09-04T14:47:11.351252Z",
"structure_string": "Pr14 Br6 O36\n1.0\n7.956249 -13.780628 0.000000\n7.956249 13.780628 0.000000\n0.000000 0.000000 4.378747\nPr Br O\n14 6 36\ndirect\n0.653366 0.540797 0.750000 Pr\n0.346634 0.459203 0.250000 Pr\n0.887430 0.346634 0.750000 Pr\n0.112570 0.653366 0.250000 Pr\n0.459203 0.112570 0.750000 Pr\n0.540797 0.887430 0.250000 Pr\n0.740203 0.893242 0.750000 Pr\n0.259797 0.106758 0.250000 Pr\n0.153038 0.259797 0.750000 Pr\n0.846962 0.740203 0.250000 Pr\n0.106758 0.846962 0.750000 Pr\n0.893242 0.153038 0.250000 Pr\n0.333333 0.666667 0.750000 Pr\n0.666667 0.333333 0.250000 Pr\n0.937955 0.555818 0.750000 Br\n0.062045 0.444182 0.250000 Br\n0.617862 0.062045 0.750000 Br\n0.382138 0.937955 0.250000 Br\n0.444182 0.382138 0.750000 Br\n0.555818 0.617862 0.250000 Br\n0.474588 0.835357 0.750000 O\n0.525412 0.164643 0.250000 O\n0.360769 0.525412 0.750000 O\n0.639231 0.474588 0.250000 O\n0.164643 0.639231 0.750000 O\n0.835357 0.360769 0.250000 O\n0.749168 0.722517 0.750000 O\n0.250832 0.277483 0.250000 O\n0.973349 0.250832 0.750000 O\n0.026651 0.749168 0.250000 O\n0.277483 0.026651 0.750000 O\n0.722517 0.973349 0.250000 O\n0.840686 0.814723 0.750000 O\n0.159314 0.185277 0.250000 O\n0.974037 0.159314 0.750000 O\n0.025963 0.840686 0.250000 O\n0.185277 0.025963 0.750000 O\n0.814723 0.974037 0.250000 O\n0.562244 0.823667 0.750000 O\n0.437756 0.176333 0.250000 O\n0.261424 0.437756 0.750000 O\n0.738576 0.562244 0.250000 O\n0.176333 0.738576 0.750000 O\n0.823667 0.261424 0.250000 O\n0.921926 0.734595 0.750000 O\n0.078074 0.265405 0.250000 O\n0.812668 0.078074 0.750000 O\n0.187332 0.921926 0.250000 O\n0.265405 0.187332 0.750000 O\n0.734595 0.812668 0.250000 O\n0.719883 0.428044 0.750000 O\n0.280117 0.571956 0.250000 O\n0.708162 0.280117 0.750000 O\n0.291838 0.719883 0.250000 O\n0.571956 0.291838 0.750000 O\n0.428044 0.708162 0.250000 O\n",
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{
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"structure_string": "Ce1 Pr3\n1.0\n5.213929 0.000000 0.000000\n0.000000 5.213929 0.000000\n0.000000 0.000000 5.213929\nCe Pr\n1 3\ndirect\n0.000000 0.000000 0.000000 Ce\n0.000000 0.500000 0.500000 Pr\n0.500000 0.000000 0.500000 Pr\n0.500000 0.500000 0.000000 Pr\n",
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{
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{
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}