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{
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{
"id": "mp-2231",
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"structure_string": "Sn4 S4\n1.0\n4.023972 0.000000 0.000000\n0.000000 4.442511 0.000000\n0.000000 0.000000 11.432652\nSn S\n4 4\ndirect\n0.250000 0.373976 0.621238 Sn\n0.750000 0.626024 0.378762 Sn\n0.750000 0.873976 0.878762 Sn\n0.250000 0.126024 0.121238 Sn\n0.250000 0.019867 0.349830 S\n0.750000 0.980133 0.650170 S\n0.750000 0.519867 0.150170 S\n0.250000 0.480133 0.849830 S\n",
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{
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"structure_string": "Nd4 V4 Sb12\n1.0\n6.244855 0.000000 0.000000\n0.000000 7.938952 0.000000\n0.000000 0.000000 10.305953\nNd V Sb\n4 4 12\ndirect\n0.750000 0.412273 0.251686 Nd\n0.750000 0.912273 0.748314 Nd\n0.250000 0.587727 0.748314 Nd\n0.250000 0.087727 0.251686 Nd\n0.500000 0.750000 0.454463 V\n0.500000 0.250000 0.545537 V\n0.000000 0.750000 0.454463 V\n0.000000 0.250000 0.545537 V\n0.000000 0.750000 0.191038 Sb\n0.250000 0.436677 0.078156 Sb\n0.250000 0.466296 0.410192 Sb\n0.500000 0.750000 0.191038 Sb\n0.500000 0.250000 0.808962 Sb\n0.750000 0.533704 0.589808 Sb\n0.750000 0.563323 0.921844 Sb\n0.750000 0.033704 0.410192 Sb\n0.750000 0.063323 0.078156 Sb\n0.000000 0.250000 0.808962 Sb\n0.250000 0.936677 0.921844 Sb\n0.250000 0.966296 0.589808 Sb\n",
"nsites": 20,
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"elements": [
"Nd",
"V",
"Sb"
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"chemical_system": "Nd-Sb-V",
"density": 7.285892024198138,
"density_atomic": 0.03914319785949071,
"volume": 510.9444576243474,
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"formula_full": "Nd4 V4 Sb12",
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"updated_at": "2021-11-28T01:38:27.557000Z",
"spacegroup": 57
},
{
"id": "mp-1018891",
"created_at": "2022-09-04T14:43:54.649674Z",
"structure_string": "Pd2 Cl4\n1.0\n4.280042 0.000000 0.000000\n0.000000 5.790063 0.000000\n0.000000 1.886978 6.185351\nPd Cl\n2 4\ndirect\n0.000000 0.000000 0.500000 Pd\n0.500000 0.000000 0.000000 Pd\n0.755773 0.764780 0.308988 Cl\n0.255773 0.235220 0.191012 Cl\n0.244227 0.235220 0.691012 Cl\n0.744227 0.764780 0.808988 Cl\n",
"nsites": 6,
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"elements": [
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],
"chemical_system": "Cl-Pd",
"density": 3.8419865599226357,
"density_atomic": 0.03914313276656203,
"volume": 153.28359218926624,
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"formula_full": "Pd2 Cl4",
"formula_reduced": "PdCl2",
"formula_anonymous": "AB2",
"energy": -23.01393641,
"energy_per_atom": -3.8356560683333334,
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"updated_at": "2021-11-28T01:36:26.734000Z",
"spacegroup": 14
},
{
"id": "mp-1219495",
"created_at": "2022-09-04T14:46:05.518324Z",
"structure_string": "Sm18 Ga10 Se42\n1.0\n8.227357 -8.994411 0.000000\n8.227357 8.994411 0.000000\n-1.605621 0.000000 12.083494\nSm Ga Se\n18 10 42\ndirect\n0.887518 0.258621 0.119754 Sm\n0.543760 0.918652 0.773677 Sm\n0.225787 0.602188 0.449114 Sm\n0.602188 0.449114 0.225787 Sm\n0.258621 0.119754 0.887518 Sm\n0.918652 0.773677 0.543760 Sm\n0.773677 0.543760 0.918652 Sm\n0.449114 0.225787 0.602188 Sm\n0.119754 0.887518 0.258621 Sm\n0.789335 0.417885 0.562559 Sm\n0.446417 0.071177 0.217112 Sm\n0.126906 0.750898 0.896277 Sm\n0.071177 0.217112 0.446417 Sm\n0.750898 0.896277 0.126906 Sm\n0.417885 0.562559 0.789335 Sm\n0.896277 0.126906 0.750898 Sm\n0.562559 0.789335 0.417885 Sm\n0.217112 0.446417 0.071177 Sm\n0.278848 0.949782 0.611987 Ga\n0.949782 0.611987 0.278848 Ga\n0.611987 0.278848 0.949782 Ga\n0.115668 0.448530 0.776347 Ga\n0.776347 0.115668 0.448530 Ga\n0.448530 0.776347 0.115668 Ga\n0.147987 0.147987 0.147987 Ga\n0.853607 0.853607 0.853607 Ga\n0.354171 0.354171 0.354171 Ga\n0.647759 0.647759 0.647759 Ga\n0.441573 0.693634 0.594233 Se\n0.103778 0.340747 0.244459 Se\n0.761418 0.012958 0.910380 Se\n0.012958 0.910380 0.761418 Se\n0.693634 0.594233 0.441573 Se\n0.340747 0.244459 0.103778 Se\n0.244459 0.103778 0.340747 Se\n0.910380 0.761418 0.012958 Se\n0.594233 0.441573 0.693634 Se\n0.855883 0.619969 0.714751 Se\n0.527454 0.275133 0.382159 Se\n0.211805 0.959793 0.056651 Se\n0.275133 0.382159 0.527454 Se\n0.959793 0.056651 0.211805 Se\n0.619969 0.714751 0.855883 Se\n0.056651 0.211805 0.959793 Se\n0.714751 0.855883 0.619969 Se\n0.382159 0.527454 0.275133 Se\n0.461325 0.987032 0.551394 Se\n0.131739 0.644836 0.217454 Se\n0.798341 0.306951 0.893258 Se\n0.306951 0.893258 0.798341 Se\n0.987032 0.551394 0.461325 Se\n0.644836 0.217454 0.131739 Se\n0.217454 0.131739 0.644836 Se\n0.893258 0.798341 0.306951 Se\n0.551394 0.461325 0.987032 Se\n0.033052 0.523422 0.936546 Se\n0.700633 0.188224 0.614200 Se\n0.368443 0.844172 0.281354 Se\n0.188224 0.614200 0.700633 Se\n0.844172 0.281354 0.368443 Se\n0.523422 0.936546 0.033052 Se\n0.281354 0.368443 0.844172 Se\n0.936546 0.033052 0.523422 Se\n0.614200 0.700633 0.188224 Se\n0.152229 0.822963 0.488288 Se\n0.822963 0.488288 0.152229 Se\n0.488288 0.152229 0.822963 Se\n0.321686 0.652412 0.989144 Se\n0.989144 0.321686 0.652412 Se\n0.652412 0.989144 0.321686 Se\n",
"nsites": 70,
"nelements": 3,
"elements": [
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"Ga",
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],
"chemical_system": "Ga-Se-Sm",
"density": 6.239714395114266,
"density_atomic": 0.03914194859516012,
"volume": 1788.3626776990725,
"volume_molar": 15.385388250049038,
"formula_full": "Sm18 Ga10 Se42",
"formula_reduced": "Sm9Ga5Se21",
"formula_anonymous": "A5B9C21",
"energy": -378.31131555,
"energy_per_atom": -5.404447365,
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"updated_at": "2021-11-28T01:37:20.395000Z",
"spacegroup": 146
},
{
"id": "mp-1183574",
"created_at": "2022-09-04T14:40:14.095214Z",
"structure_string": "Ca1 Eu1 Zn2\n1.0\n0.000000 3.710788 3.710788\n3.710788 0.000000 3.710788\n3.710788 3.710788 0.000000\nCa Eu Zn\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Eu\n0.250000 0.250000 0.250000 Zn\n0.750000 0.750000 0.750000 Zn\n",
"nsites": 4,
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"elements": [
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"Eu",
"Zn"
],
"chemical_system": "Ca-Eu-Zn",
"density": 5.246080056299102,
"density_atomic": 0.03914096828121125,
"volume": 102.19471248799205,
"volume_molar": 15.385773588260449,
"formula_full": "Ca1 Eu1 Zn2",
"formula_reduced": "CaEuZn2",
"formula_anonymous": "ABC2",
"energy": -15.83512021,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:50.626000Z",
"spacegroup": 225
},
{
"id": "mp-683949",
"created_at": "2022-09-04T14:39:10.703420Z",
"structure_string": "Al4 P12 N12 Cl36\n1.0\n11.028060 0.000000 0.000000\n0.000000 12.034365 0.000000\n0.000000 0.000000 12.320557\nAl P N Cl\n4 12 12 36\ndirect\n0.102140 0.845385 0.000000 Al\n0.602140 0.154615 0.500000 Al\n0.569969 0.596015 0.000000 Al\n0.069969 0.403985 0.500000 Al\n0.959416 0.341825 0.000000 P\n0.033246 0.967851 0.500000 P\n0.823367 0.026306 0.384016 P\n0.823367 0.026306 0.615984 P\n0.800759 0.481728 0.116283 P\n0.323367 0.973694 0.884016 P\n0.459416 0.658175 0.500000 P\n0.323367 0.973694 0.115984 P\n0.300759 0.518272 0.616283 P\n0.800759 0.481728 0.883717 P\n0.300759 0.518272 0.383717 P\n0.533246 0.032149 0.000000 P\n0.962651 0.997009 0.609317 N\n0.462651 0.002991 0.109317 N\n0.231687 0.485356 0.500000 N\n0.462651 0.002991 0.890683 N\n0.962651 0.997009 0.390683 N\n0.757168 0.065250 0.500000 N\n0.901537 0.388664 0.109380 N\n0.731687 0.514644 0.000000 N\n0.257168 0.934750 0.000000 N\n0.401537 0.611336 0.609380 N\n0.401537 0.611336 0.390620 N\n0.901537 0.388664 0.890620 N\n0.999579 0.890518 0.859766 Cl\n0.063548 0.302738 0.358148 Cl\n0.499579 0.109482 0.359766 Cl\n0.230469 0.102529 0.822467 Cl\n0.174767 0.566492 0.721419 Cl\n0.868991 0.620259 0.818578 Cl\n0.195022 0.040708 0.500000 Cl\n0.563548 0.697262 0.858148 Cl\n0.799292 0.146757 0.723379 Cl\n0.563548 0.697262 0.141852 Cl\n0.437410 0.466143 0.000000 Cl\n0.999579 0.890518 0.140234 Cl\n0.730469 0.897471 0.322467 Cl\n0.695022 0.959292 0.000000 Cl\n0.368991 0.379741 0.681422 Cl\n0.674767 0.433508 0.221419 Cl\n0.499579 0.109482 0.640234 Cl\n0.368991 0.379741 0.318578 Cl\n0.674767 0.433508 0.778581 Cl\n0.299292 0.853243 0.223379 Cl\n0.230469 0.102529 0.177533 Cl\n0.868991 0.620259 0.181422 Cl\n0.799292 0.146757 0.276621 Cl\n0.174767 0.566492 0.278581 Cl\n0.639044 0.632296 0.500000 Cl\n0.448963 0.824770 0.500000 Cl\n0.937410 0.533857 0.500000 Cl\n0.075638 0.804315 0.500000 Cl\n0.575638 0.195685 0.000000 Cl\n0.063548 0.302738 0.641852 Cl\n0.299292 0.853243 0.776621 Cl\n0.948963 0.175230 0.000000 Cl\n0.730469 0.897471 0.677533 Cl\n0.156355 0.675241 0.000000 Cl\n0.656355 0.324759 0.500000 Cl\n0.139044 0.367704 0.000000 Cl\n",
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"density_atomic": 0.039140586765468534,
"volume": 1635.131337797508,
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"formula_full": "Al4 P12 N12 Cl36",
"formula_reduced": "AlP3(NCl3)3",
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"updated_at": "2021-11-28T01:34:44.789000Z",
"spacegroup": 31
},
{
"id": "mp-9071",
"created_at": "2022-09-04T14:44:13.486083Z",
"structure_string": "Na16 Ti2 As8\n1.0\n0.000000 6.925329 6.925329\n6.925329 0.000000 6.925329\n6.925329 6.925329 0.000000\nNa Ti As\n16 2 8\ndirect\n0.625000 0.625000 0.125000 Na\n0.625000 0.125000 0.625000 Na\n0.125000 0.625000 0.625000 Na\n0.625000 0.625000 0.625000 Na\n0.029331 0.470669 0.470669 Na\n0.779331 0.220669 0.220669 Na\n0.470669 0.029331 0.470669 Na\n0.470669 0.470669 0.029331 Na\n0.029331 0.029331 0.470669 Na\n0.029331 0.470669 0.029331 Na\n0.470669 0.029331 0.029331 Na\n0.779331 0.220669 0.779331 Na\n0.220669 0.779331 0.220669 Na\n0.220669 0.220669 0.779331 Na\n0.779331 0.779331 0.220669 Na\n0.220669 0.779331 0.779331 Na\n0.750000 0.750000 0.750000 Ti\n0.500000 0.500000 0.500000 Ti\n0.854909 0.854909 0.435274 As\n0.854909 0.435274 0.854909 As\n0.395091 0.395091 0.814726 As\n0.395091 0.814726 0.395091 As\n0.814726 0.395091 0.395091 As\n0.854909 0.854909 0.854909 As\n0.435274 0.854909 0.854909 As\n0.395091 0.395091 0.395091 As\n",
"nsites": 26,
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"elements": [
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],
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"density": 2.657099954115643,
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"volume": 664.2800751512347,
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"formula_full": "Na16 Ti2 As8",
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"updated_at": "2021-11-28T01:36:20.747000Z",
"spacegroup": 227
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{
"id": "mp-1216297",
"created_at": "2022-09-04T14:39:29.291537Z",
"structure_string": "Yb14 Hg51\n1.0\n6.854035 -11.871536 0.000000\n6.854035 11.871536 0.000000\n0.000000 0.000000 10.205075\nYb Hg\n14 51\ndirect\n0.796658 0.991706 0.500000 Yb\n0.195047 0.203342 0.500000 Yb\n0.008294 0.804953 0.500000 Yb\n0.867058 0.338719 0.500000 Yb\n0.471661 0.132942 0.500000 Yb\n0.661281 0.528339 0.500000 Yb\n0.449701 0.389263 0.000000 Yb\n0.939563 0.550299 0.000000 Yb\n0.610737 0.060437 0.000000 Yb\n0.217147 0.951848 0.000000 Yb\n0.734702 0.782853 0.000000 Yb\n0.048152 0.265298 0.000000 Yb\n0.333333 0.666667 0.686952 Yb\n0.333333 0.666667 0.313048 Yb\n0.825174 0.043224 0.852431 Hg\n0.218051 0.174826 0.852431 Hg\n0.956776 0.781949 0.852431 Hg\n0.838342 0.286518 0.853802 Hg\n0.448176 0.161658 0.853802 Hg\n0.713482 0.551824 0.853802 Hg\n0.838342 0.286518 0.146198 Hg\n0.448176 0.161658 0.146198 Hg\n0.713482 0.551824 0.146198 Hg\n0.825174 0.043224 0.147569 Hg\n0.218051 0.174826 0.147569 Hg\n0.956776 0.781949 0.147569 Hg\n0.436497 0.322692 0.657824 Hg\n0.886195 0.563503 0.657824 Hg\n0.677308 0.113805 0.657824 Hg\n0.227763 0.005632 0.659493 Hg\n0.777869 0.772237 0.659493 Hg\n0.994368 0.222131 0.659493 Hg\n0.227763 0.005632 0.340507 Hg\n0.777869 0.772237 0.340507 Hg\n0.994368 0.222131 0.340507 Hg\n0.436497 0.322692 0.342176 Hg\n0.886195 0.563503 0.342176 Hg\n0.677308 0.113805 0.342176 Hg\n0.387592 0.484944 0.500000 Hg\n0.097352 0.612408 0.500000 Hg\n0.515056 0.902648 0.500000 Hg\n0.278887 0.844284 0.500000 Hg\n0.565397 0.721113 0.500000 Hg\n0.155716 0.434603 0.500000 Hg\n0.000000 0.000000 0.000000 Hg\n0.666667 0.333333 0.000000 Hg\n0.521701 0.582784 0.773743 Hg\n0.061083 0.478299 0.773743 Hg\n0.417216 0.938917 0.773743 Hg\n0.145534 0.742002 0.783113 Hg\n0.596469 0.854466 0.783113 Hg\n0.257998 0.403531 0.783113 Hg\n0.145534 0.742002 0.216887 Hg\n0.596469 0.854466 0.216887 Hg\n0.257998 0.403531 0.216887 Hg\n0.521701 0.582784 0.226257 Hg\n0.061083 0.478299 0.226257 Hg\n0.417216 0.938917 0.226257 Hg\n0.000000 0.000000 0.667862 Hg\n0.666667 0.333333 0.671048 Hg\n0.666667 0.333333 0.328952 Hg\n0.000000 0.000000 0.332138 Hg\n0.466064 0.684271 0.000000 Hg\n0.218207 0.533936 0.000000 Hg\n0.315729 0.781793 0.000000 Hg\n",
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"density": 12.651183761343859,
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"volume": 1660.731518675269,
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"formula_full": "Yb14 Hg51",
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"formula_anonymous": "A14B51",
"energy": -59.39755749,
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"spacegroup": 174
},
{
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"spacegroup": 136
},
{
"id": "mp-541060",
"created_at": "2022-09-04T14:43:15.794942Z",
"structure_string": "K8 Re12 Se24\n1.0\n5.123339 8.759676 0.000000\n-5.123339 8.759676 0.000000\n0.000000 0.341297 12.524907\nK Re Se\n8 12 24\ndirect\n0.602611 0.397389 0.750000 K\n0.397389 0.602611 0.250000 K\n0.216406 0.783594 0.750000 K\n0.783594 0.216406 0.250000 K\n0.122124 0.648811 0.016864 K\n0.351189 0.877876 0.483136 K\n0.877876 0.351189 0.983136 K\n0.648811 0.122124 0.516864 K\n0.003478 0.315650 0.525831 Re\n0.684350 0.996522 0.974169 Re\n0.996522 0.684350 0.474169 Re\n0.315650 0.003478 0.025831 Re\n0.112627 0.469991 0.625584 Re\n0.530009 0.887373 0.874416 Re\n0.887373 0.530009 0.374416 Re\n0.469991 0.112627 0.125584 Re\n0.818397 0.600951 0.581276 Re\n0.399049 0.181603 0.918724 Re\n0.181603 0.399049 0.418724 Re\n0.600951 0.818397 0.081276 Re\n0.071927 0.253814 0.330518 Se\n0.746186 0.928073 0.169482 Se\n0.928073 0.746186 0.669482 Se\n0.253814 0.071927 0.830518 Se\n0.799169 0.715135 0.930819 Se\n0.284865 0.200831 0.569181 Se\n0.200831 0.284865 0.069181 Se\n0.715135 0.799169 0.430819 Se\n0.059917 0.610717 0.279108 Se\n0.389283 0.940083 0.220892 Se\n0.940083 0.389283 0.720892 Se\n0.610717 0.059917 0.779108 Se\n0.280240 0.551386 0.518534 Se\n0.448614 0.719760 0.981466 Se\n0.719760 0.448614 0.481466 Se\n0.551386 0.280240 0.018534 Se\n0.068536 0.995923 0.081109 Se\n0.004077 0.931464 0.418891 Se\n0.931464 0.004077 0.918891 Se\n0.995923 0.068536 0.581109 Se\n0.264875 0.438533 0.804040 Se\n0.561467 0.735125 0.695960 Se\n0.735125 0.561467 0.195960 Se\n0.438533 0.264875 0.304040 Se\n",
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"volume": 1124.205333983128,
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"formula_full": "K8 Re12 Se24",
"formula_reduced": "K2(ReSe2)3",
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"updated_at": "2021-11-28T01:36:00.825000Z",
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},
{
"id": "mp-978988",
"created_at": "2022-09-04T14:44:11.811692Z",
"structure_string": "Tb1 Tm1 Hg2\n1.0\n0.000000 3.710871 3.710871\n3.710871 0.000000 3.710871\n3.710871 3.710871 0.000000\nTb Tm Hg\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Tb\n0.000000 0.000000 0.000000 Tm\n0.250000 0.250000 0.250000 Hg\n0.750000 0.750000 0.750000 Hg\n",
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"chemical_system": "Hg-Tb-Tm",
"density": 11.845206189937034,
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"volume": 102.20157007527023,
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"formula_full": "Tb1 Tm1 Hg2",
"formula_reduced": "TbTmHg2",
"formula_anonymous": "ABC2",
"energy": -11.62621376,
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"updated_at": "2021-11-28T01:36:30.732000Z",
"spacegroup": 225
},
{
"id": "mp-1028333",
"created_at": "2022-09-04T14:44:19.022553Z",
"structure_string": "Cs1 Mg14 Sn1\n1.0\n6.629149 -0.067717 0.000000\n-3.373219 5.842586 0.000000\n0.000000 0.000000 10.617646\nCs Mg Sn\n1 14 1\ndirect\n0.160579 0.830289 0.125000 Cs\n0.162906 0.331452 0.625000 Mg\n0.169155 0.834577 0.625000 Mg\n0.659102 0.334142 0.125000 Mg\n0.669789 0.330603 0.625000 Mg\n0.659102 0.824959 0.125000 Mg\n0.669789 0.839185 0.625000 Mg\n0.337357 0.179630 0.390862 Mg\n0.337357 0.179630 0.859138 Mg\n0.337357 0.657728 0.390862 Mg\n0.337357 0.657728 0.859138 Mg\n0.832734 0.166367 0.368698 Mg\n0.832734 0.166367 0.881302 Mg\n0.817628 0.658815 0.394290 Mg\n0.817628 0.658815 0.855710 Mg\n0.199426 0.349713 0.125000 Sn\n",
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],
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"formula_full": "Cs1 Mg14 Sn1",
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}
]
}