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{
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"results": [
{
"id": "mp-1203387",
"created_at": "2022-09-04T14:47:22.753696Z",
"structure_string": "Ba8 Ga4 Sb4 Se20\n1.0\n9.271603 0.000000 0.000000\n0.000000 9.458815 0.000000\n0.000000 0.000000 12.808909\nBa Ga Sb Se\n8 4 4 20\ndirect\n0.006899 0.123335 0.825029 Ba\n0.493101 0.376665 0.325029 Ba\n0.506899 0.876665 0.174971 Ba\n0.993101 0.623335 0.674971 Ba\n0.993101 0.876665 0.174971 Ba\n0.506899 0.623335 0.674971 Ba\n0.493101 0.123335 0.825029 Ba\n0.006899 0.376665 0.325029 Ba\n0.250000 0.332790 0.597073 Ga\n0.250000 0.167210 0.097073 Ga\n0.750000 0.667210 0.402927 Ga\n0.750000 0.832790 0.902927 Ga\n0.250000 0.980989 0.526732 Sb\n0.250000 0.519011 0.026732 Sb\n0.750000 0.019011 0.473268 Sb\n0.750000 0.480989 0.973268 Sb\n0.043299 0.175666 0.558510 Se\n0.456701 0.324334 0.058510 Se\n0.543299 0.824334 0.441490 Se\n0.956701 0.675666 0.941490 Se\n0.956701 0.824334 0.441490 Se\n0.543299 0.675666 0.941490 Se\n0.456701 0.175666 0.558510 Se\n0.043299 0.324334 0.058510 Se\n0.250000 0.883856 0.718460 Se\n0.250000 0.616144 0.218460 Se\n0.750000 0.116144 0.281540 Se\n0.750000 0.383856 0.781540 Se\n0.250000 0.392821 0.780167 Se\n0.250000 0.107179 0.280167 Se\n0.750000 0.607179 0.219833 Se\n0.750000 0.892821 0.719833 Se\n0.250000 0.961638 0.990333 Se\n0.250000 0.538362 0.490333 Se\n0.750000 0.038362 0.009667 Se\n0.750000 0.461638 0.509667 Se\n",
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"spacegroup": 62
},
{
"id": "mp-1036216",
"created_at": "2022-09-04T14:47:22.783491Z",
"structure_string": "Ca1 Mg14 Cd1 O16\n1.0\n8.675418 0.000000 0.000000\n0.000000 8.675418 0.000000\n0.000000 0.000000 4.369627\nCa Mg Cd O\n1 14 1 16\ndirect\n0.000000 0.000000 0.000000 Ca\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.255406 0.500000 Mg\n0.000000 0.744594 0.500000 Mg\n0.500000 0.245380 0.500000 Mg\n0.500000 0.754620 0.500000 Mg\n0.255406 0.000000 0.500000 Mg\n0.245380 0.500000 0.500000 Mg\n0.744594 0.000000 0.500000 Mg\n0.754620 0.500000 0.500000 Mg\n0.250755 0.250755 0.000000 Mg\n0.250755 0.749245 0.000000 Mg\n0.749245 0.250755 0.000000 Mg\n0.749245 0.749245 0.000000 Mg\n0.500000 0.500000 0.000000 Cd\n0.261299 0.000000 0.000000 O\n0.236938 0.500000 0.000000 O\n0.738701 0.000000 0.000000 O\n0.763062 0.500000 0.000000 O\n0.250425 0.250425 0.500000 O\n0.250425 0.749575 0.500000 O\n0.749575 0.250425 0.500000 O\n0.749575 0.749575 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.261299 0.000000 O\n0.000000 0.738701 0.000000 O\n0.500000 0.236938 0.000000 O\n0.500000 0.763062 0.000000 O\n",
"nsites": 32,
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"elements": [
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"Cd",
"O"
],
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"density_atomic": 0.09730267808275937,
"volume": 328.87070151124584,
"volume_molar": 6.189080176064585,
"formula_full": "Ca1 Mg14 Cd1 O16",
"formula_reduced": "CaMg14CdO16",
"formula_anonymous": "ABC14D16",
"energy": -197.47899037,
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"updated_at": "2021-11-28T01:37:57.036000Z",
"spacegroup": 123
},
{
"id": "mp-1245542",
"created_at": "2022-09-04T14:47:21.928864Z",
"structure_string": "Mn12 Pb32 N36\n1.0\n7.650848 0.000000 0.133554\n0.000000 11.578342 0.000000\n-4.986266 0.000000 17.964476\nMn Pb N\n12 32 36\ndirect\n0.638561 0.109085 0.759651 Mn\n0.361439 0.609085 0.740349 Mn\n0.361439 0.890915 0.240349 Mn\n0.638561 0.390915 0.259651 Mn\n0.823172 0.866489 0.571306 Mn\n0.176828 0.366489 0.928694 Mn\n0.176828 0.133511 0.428694 Mn\n0.823172 0.633511 0.071306 Mn\n0.770597 0.314298 0.562068 Mn\n0.229403 0.814298 0.937932 Mn\n0.229403 0.685702 0.437932 Mn\n0.770597 0.185702 0.062068 Mn\n0.489612 0.940827 0.105956 Pb\n0.510388 0.440827 0.394044 Pb\n0.510388 0.059173 0.894044 Pb\n0.489612 0.559173 0.605956 Pb\n0.510666 0.116469 0.587336 Pb\n0.489334 0.616469 0.912664 Pb\n0.489334 0.883531 0.412664 Pb\n0.510666 0.383531 0.087336 Pb\n0.708251 0.824990 0.726425 Pb\n0.291749 0.324990 0.773575 Pb\n0.291749 0.175010 0.273575 Pb\n0.708251 0.675010 0.226425 Pb\n0.760520 0.346300 0.724579 Pb\n0.239480 0.846300 0.775421 Pb\n0.239480 0.653700 0.275421 Pb\n0.760520 0.153700 0.224579 Pb\n0.741325 0.337324 0.916211 Pb\n0.258675 0.837324 0.583789 Pb\n0.258675 0.662676 0.083789 Pb\n0.741325 0.162676 0.416211 Pb\n0.008560 0.088147 0.831311 Pb\n0.991440 0.588147 0.668689 Pb\n0.991440 0.911853 0.168689 Pb\n0.008560 0.411853 0.331311 Pb\n0.993522 0.091395 0.626175 Pb\n0.006478 0.591395 0.873825 Pb\n0.006478 0.908605 0.373825 Pb\n0.993522 0.408605 0.126175 Pb\n0.124253 0.355995 0.528654 Pb\n0.875747 0.855995 0.971346 Pb\n0.875747 0.644005 0.471346 Pb\n0.124253 0.144005 0.028654 Pb\n0.582098 0.336351 0.594232 N\n0.417902 0.836351 0.905768 N\n0.417902 0.663649 0.405768 N\n0.582098 0.163649 0.094232 N\n0.573147 0.229311 0.804606 N\n0.426853 0.729311 0.695394 N\n0.426853 0.770689 0.195394 N\n0.573147 0.270689 0.304606 N\n0.778749 0.150993 0.971183 N\n0.221251 0.650993 0.528817 N\n0.221251 0.849007 0.028817 N\n0.778749 0.349007 0.471183 N\n0.629711 0.890115 0.595140 N\n0.370289 0.390115 0.904860 N\n0.370289 0.109885 0.404860 N\n0.629711 0.609885 0.095140 N\n0.809623 0.132209 0.712680 N\n0.190377 0.632209 0.787320 N\n0.190377 0.867791 0.287320 N\n0.809623 0.367791 0.212680 N\n0.972656 0.332876 0.624380 N\n0.027344 0.832876 0.875620 N\n0.027344 0.667124 0.375620 N\n0.972656 0.167124 0.124380 N\n0.021797 0.286586 0.868573 N\n0.978203 0.786586 0.631427 N\n0.978203 0.713414 0.131427 N\n0.021797 0.213414 0.368573 N\n0.186570 0.158037 0.520565 N\n0.813430 0.658037 0.979435 N\n0.813430 0.841963 0.479435 N\n0.186570 0.341963 0.020565 N\n0.554867 0.979226 0.775893 N\n0.445133 0.479226 0.724107 N\n0.445133 0.020774 0.224107 N\n0.554867 0.520774 0.275893 N\n",
"nsites": 80,
"nelements": 3,
"elements": [
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"Pb",
"N"
],
"chemical_system": "Mn-N-Pb",
"density": 8.093458682370638,
"density_atomic": 0.05002882928492063,
"volume": 1599.0779944977262,
"volume_molar": 12.037340961354767,
"formula_full": "Mn12 Pb32 N36",
"formula_reduced": "Mn3Pb8N9",
"formula_anonymous": "A3B8C9",
"energy": -509.42851576,
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"updated_at": "2021-11-28T01:38:02.446000Z",
"spacegroup": 14
},
{
"id": "mp-1214002",
"created_at": "2022-09-04T14:47:21.967142Z",
"structure_string": "Ce3 P6 Pd20\n1.0\n0.000000 6.163271 6.163271\n6.163271 0.000000 6.163271\n6.163271 6.163271 0.000000\nCe P Pd\n3 6 20\ndirect\n0.250000 0.250000 0.250000 Ce\n0.750000 0.750000 0.750000 Ce\n0.000000 0.000000 0.000000 Ce\n0.735603 0.264397 0.264397 P\n0.264397 0.735603 0.735603 P\n0.264397 0.735603 0.264397 P\n0.735603 0.264397 0.735603 P\n0.264397 0.264397 0.735603 P\n0.735603 0.735603 0.264397 P\n0.383761 0.383761 0.383761 Pd\n0.616239 0.616239 0.616239 Pd\n0.383761 0.383761 0.848718 Pd\n0.383761 0.848718 0.383761 Pd\n0.616239 0.616239 0.151282 Pd\n0.616239 0.151282 0.616239 Pd\n0.848718 0.383761 0.383761 Pd\n0.151282 0.616239 0.616239 Pd\n0.345418 0.000000 0.000000 Pd\n0.654582 0.000000 0.000000 Pd\n0.000000 0.345418 0.654582 Pd\n0.000000 0.654582 0.345418 Pd\n0.000000 0.345418 0.000000 Pd\n0.654582 0.000000 0.345418 Pd\n0.000000 0.654582 0.000000 Pd\n0.345418 0.000000 0.654582 Pd\n0.000000 0.000000 0.345418 Pd\n0.000000 0.000000 0.654582 Pd\n0.654582 0.345418 0.000000 Pd\n0.345418 0.654582 0.000000 Pd\n",
"nsites": 29,
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"elements": [
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"P",
"Pd"
],
"chemical_system": "Ce-P-Pd",
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"volume": 468.2349078669351,
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"formula_full": "Ce3 P6 Pd20",
"formula_reduced": "Ce3(P3Pd10)2",
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{
"id": "mp-1202450",
"created_at": "2022-09-04T14:47:21.990951Z",
"structure_string": "Mo12 Cl28 O16\n1.0\n4.919726 8.839179 0.000000\n-4.919726 8.839179 0.000000\n0.000000 2.487759 19.802710\nMo Cl O\n12 28 16\ndirect\n0.100082 0.407729 0.400027 Mo\n0.592271 0.899918 0.099973 Mo\n0.899918 0.592271 0.599973 Mo\n0.407729 0.100082 0.900027 Mo\n0.795632 0.714921 0.448886 Mo\n0.285079 0.204368 0.051114 Mo\n0.204368 0.285079 0.551114 Mo\n0.714921 0.795632 0.948886 Mo\n0.181258 0.647044 0.485226 Mo\n0.352956 0.818742 0.014774 Mo\n0.818742 0.352956 0.514774 Mo\n0.647044 0.181258 0.985226 Mo\n0.347181 0.357043 0.452048 Cl\n0.642957 0.652819 0.047952 Cl\n0.652819 0.642957 0.547952 Cl\n0.357043 0.347181 0.952048 Cl\n0.026684 0.691736 0.374039 Cl\n0.308264 0.973316 0.125961 Cl\n0.973316 0.308264 0.625961 Cl\n0.691736 0.026684 0.874039 Cl\n0.157002 0.156433 0.463260 Cl\n0.843567 0.842998 0.036740 Cl\n0.842998 0.843567 0.536740 Cl\n0.156433 0.157002 0.963260 Cl\n0.823262 0.513291 0.376133 Cl\n0.486709 0.176738 0.123867 Cl\n0.176738 0.486709 0.623867 Cl\n0.513291 0.823262 0.876133 Cl\n0.306421 0.776097 0.411917 Cl\n0.223903 0.693579 0.088083 Cl\n0.693579 0.223903 0.588083 Cl\n0.776097 0.306421 0.911917 Cl\n0.216714 0.313138 0.294830 Cl\n0.686862 0.783286 0.205170 Cl\n0.783286 0.686862 0.705170 Cl\n0.313138 0.216714 0.794830 Cl\n0.580143 0.929583 0.398260 Cl\n0.070417 0.419857 0.101740 Cl\n0.419857 0.070417 0.601740 Cl\n0.929583 0.580143 0.898260 Cl\n0.669634 0.188669 0.308746 O\n0.811331 0.330366 0.191254 O\n0.330366 0.811331 0.691254 O\n0.188669 0.669634 0.808746 O\n0.798219 0.119204 0.332903 O\n0.880796 0.201781 0.167097 O\n0.201781 0.880796 0.667097 O\n0.119204 0.798219 0.832903 O\n0.322714 0.775100 0.332916 O\n0.224900 0.677286 0.167084 O\n0.677286 0.224900 0.667084 O\n0.775100 0.322714 0.832916 O\n0.737783 0.223720 0.039789 O\n0.776280 0.262217 0.460211 O\n0.262217 0.776280 0.960211 O\n0.223720 0.737783 0.539789 O\n",
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"volume": 1722.2947102561761,
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"formula_full": "Mo12 Cl28 O16",
"formula_reduced": "Mo3Cl7O4",
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{
"id": "mp-1104481",
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"structure_string": "Co1 Re2 O12\n1.0\n6.149010 0.050082 2.223259\n1.296773 6.298056 2.974573\n0.089853 0.068807 7.158962\nCo Re O\n1 2 12\ndirect\n0.500000 0.000000 0.000000 Co\n0.905654 0.678912 0.717526 Re\n0.094346 0.321088 0.282474 Re\n0.187090 0.689831 0.612330 O\n0.812910 0.310169 0.387670 O\n0.520585 0.264305 0.820184 O\n0.479415 0.735695 0.179816 O\n0.875480 0.425639 0.908234 O\n0.124520 0.574361 0.091766 O\n0.771658 0.891933 0.826531 O\n0.228342 0.108067 0.173469 O\n0.346887 0.915999 0.899498 O\n0.653113 0.084001 0.100502 O\n0.795683 0.720947 0.511268 O\n0.204317 0.279053 0.488732 O\n",
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"formula_full": "Co1 Re2 O12",
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{
"id": "mp-849260",
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"structure_string": "Re2 H16 I12 N4\n1.0\n7.908728 0.000000 0.000000\n0.000000 7.908728 0.000000\n0.000000 0.000000 12.172779\nRe H I N\n2 16 12 4\ndirect\n0.000000 0.000000 0.500000 Re\n0.500000 0.500000 0.000000 Re\n0.001350 0.606694 0.299242 H\n0.001350 0.606694 0.700758 H\n0.106694 0.501350 0.200758 H\n0.106694 0.501350 0.799242 H\n0.393306 0.001350 0.299242 H\n0.393306 0.001350 0.700758 H\n0.498650 0.106694 0.200758 H\n0.498650 0.106694 0.799242 H\n0.501350 0.893306 0.200758 H\n0.501350 0.893306 0.799242 H\n0.606694 0.998650 0.299242 H\n0.606694 0.998650 0.700758 H\n0.893306 0.498650 0.200758 H\n0.893306 0.498650 0.799242 H\n0.998650 0.393306 0.299242 H\n0.998650 0.393306 0.700758 H\n0.000000 0.000000 0.272989 I\n0.000000 0.000000 0.727011 I\n0.196421 0.713527 0.500000 I\n0.213527 0.696421 0.000000 I\n0.286473 0.196421 0.500000 I\n0.303579 0.213527 0.000000 I\n0.500000 0.500000 0.227011 I\n0.500000 0.500000 0.772989 I\n0.696421 0.786473 0.000000 I\n0.713527 0.803579 0.500000 I\n0.786473 0.303579 0.000000 I\n0.803579 0.286473 0.500000 I\n0.000000 0.500000 0.250000 N\n0.000000 0.500000 0.750000 N\n0.500000 0.000000 0.250000 N\n0.500000 0.000000 0.750000 N\n",
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"formula_full": "Re2 H16 I12 N4",
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{
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{
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