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{
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{
"id": "mp-32069",
"created_at": "2022-09-04T14:47:19.675226Z",
"structure_string": "U1 Mo5 O16\n1.0\n4.121354 0.000000 0.000000\n0.000000 7.363451 0.000000\n0.000000 0.161250 10.062708\nU Mo O\n1 5 16\ndirect\n0.003797 0.000000 0.000000 U\n0.921209 0.254000 0.679265 Mo\n0.096565 0.500000 0.000000 Mo\n0.921209 0.746000 0.320735 Mo\n0.098182 0.758479 0.686599 Mo\n0.098182 0.241521 0.313401 Mo\n0.520212 0.759335 0.680253 O\n0.498429 0.750099 0.315182 O\n0.498429 0.249901 0.684818 O\n0.001995 0.186591 0.507399 O\n0.520212 0.240665 0.319747 O\n0.017153 0.716179 0.878636 O\n0.997553 0.500678 0.344620 O\n0.005707 0.993613 0.243205 O\n0.520641 0.500000 0.000000 O\n0.017153 0.283821 0.121364 O\n0.006183 0.713871 0.119739 O\n0.001995 0.813409 0.492601 O\n0.503649 0.000000 0.000000 O\n0.006183 0.286129 0.880261 O\n0.005707 0.006387 0.756795 O\n0.997553 0.499322 0.655380 O\n",
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{
"id": "mp-1199578",
"created_at": "2022-09-04T14:47:19.723450Z",
"structure_string": "Co4 N24 Cl8 O8\n1.0\n0.719772 0.000000 9.354442\n8.342122 0.000000 0.819123\n0.000000 11.801643 0.000000\nCo N Cl O\n4 24 8 8\ndirect\n0.157359 0.214813 0.643604 Co\n0.657359 0.714813 0.856396 Co\n0.842641 0.785187 0.356396 Co\n0.342641 0.285187 0.143604 Co\n0.694094 0.231605 0.435401 N\n0.194094 0.731605 0.064599 N\n0.305906 0.768395 0.564599 N\n0.805906 0.268395 0.935401 N\n0.522443 0.339702 0.653006 N\n0.022443 0.839702 0.846994 N\n0.477557 0.660298 0.346994 N\n0.977557 0.160298 0.153006 N\n0.043761 0.263197 0.757538 N\n0.543761 0.763197 0.742462 N\n0.956239 0.736803 0.242462 N\n0.456239 0.236803 0.257538 N\n0.097083 0.228935 0.492060 N\n0.597083 0.728935 0.007940 N\n0.902917 0.771065 0.507940 N\n0.402917 0.271065 0.992060 N\n0.412137 0.407847 0.634636 N\n0.912137 0.907847 0.865364 N\n0.587863 0.592153 0.365364 N\n0.087863 0.092153 0.134636 N\n0.302243 0.094583 0.655538 N\n0.802243 0.594583 0.844462 N\n0.697757 0.905417 0.344462 N\n0.197757 0.405417 0.155538 N\n0.338561 0.442669 0.911326 Cl\n0.838561 0.942669 0.588674 Cl\n0.661439 0.557331 0.088674 Cl\n0.161439 0.057331 0.411326 Cl\n0.356494 0.098868 0.925763 Cl\n0.856494 0.598868 0.574237 Cl\n0.643506 0.901132 0.074237 Cl\n0.143506 0.401132 0.425763 Cl\n0.777874 0.233444 0.365225 O\n0.277874 0.733444 0.134775 O\n0.222126 0.766556 0.634775 O\n0.722126 0.266556 0.865225 O\n0.465626 0.261534 0.356786 O\n0.965626 0.761534 0.143214 O\n0.534374 0.738466 0.643214 O\n0.034374 0.238466 0.856786 O\n",
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"elements": [
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],
"chemical_system": "Cl-Co-N-O",
"density": 1.786840863863939,
"density_atomic": 0.048140372601116595,
"volume": 913.9937566453202,
"volume_molar": 12.509543309725691,
"formula_full": "Co4 N24 Cl8 O8",
"formula_reduced": "CoN6(ClO)2",
"formula_anonymous": "AB2C2D6",
"energy": -264.2287623,
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"spacegroup": 14
},
{
"id": "mp-776000",
"created_at": "2022-09-04T14:47:19.733558Z",
"structure_string": "Ti3 Mn2 Sb1 P6 O24\n1.0\n7.587611 -4.393432 0.000000\n7.587611 4.393432 0.000000\n5.043696 0.000000 7.171835\nTi Mn Sb P O\n3 2 1 6 24\ndirect\n0.145858 0.145858 0.145858 Ti\n0.352831 0.352831 0.352831 Ti\n0.646243 0.646243 0.646243 Ti\n0.000479 0.000479 0.000479 Mn\n0.499057 0.499057 0.499057 Mn\n0.852177 0.852177 0.852177 Sb\n0.748088 0.051649 0.443106 P\n0.051649 0.443106 0.748088 P\n0.536496 0.260874 0.957062 P\n0.957062 0.536496 0.260874 P\n0.260874 0.957062 0.536496 P\n0.443106 0.748088 0.051649 P\n0.334872 0.111588 0.478378 O\n0.478378 0.334872 0.111588 O\n0.910244 0.064747 0.253522 O\n0.111588 0.478378 0.334872 O\n0.806024 0.032822 0.591126 O\n0.584734 0.241411 0.421764 O\n0.064747 0.253522 0.910244 O\n0.241411 0.421764 0.584734 O\n0.384562 0.189740 0.999510 O\n0.421764 0.584734 0.241411 O\n0.729771 0.108325 0.952262 O\n0.999510 0.384562 0.189740 O\n0.032822 0.591126 0.806024 O\n0.253522 0.910244 0.064747 O\n0.550712 0.420823 0.764197 O\n0.591126 0.806024 0.032822 O\n0.764197 0.550712 0.420823 O\n0.952262 0.729771 0.108325 O\n0.420823 0.764197 0.550712 O\n0.189740 0.999510 0.384562 O\n0.883008 0.499362 0.692578 O\n0.108325 0.952262 0.729771 O\n0.499362 0.692578 0.883008 O\n0.692578 0.883008 0.499362 O\n",
"nsites": 36,
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"elements": [
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"Mn",
"Sb",
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],
"chemical_system": "Mn-O-P-Sb-Ti",
"density": 3.2820231952757926,
"density_atomic": 0.07528929827379255,
"volume": 478.15560544985505,
"volume_molar": 7.998667670005695,
"formula_full": "Ti3 Mn2 Sb1 P6 O24",
"formula_reduced": "Ti3Mn2Sb(PO4)6",
"formula_anonymous": "AB2C3D6E24",
"energy": -297.31422934,
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"updated_at": "2021-11-28T01:38:05.762000Z",
"spacegroup": 146
},
{
"id": "mp-861259",
"created_at": "2022-09-04T14:47:19.734552Z",
"structure_string": "Li12 V4 B8 O24\n1.0\n0.068162 2.288987 7.770504\n5.091045 6.498806 0.046852\n-4.986848 6.500920 0.060443\nLi V B O\n12 4 8 24\ndirect\n0.926514 0.543711 0.364251 Li\n0.926587 0.043729 0.864083 Li\n0.073504 0.456319 0.635734 Li\n0.073404 0.956245 0.135924 Li\n0.261237 0.179468 0.859428 Li\n0.261275 0.679580 0.359498 Li\n0.738799 0.820500 0.140542 Li\n0.738750 0.320420 0.640494 Li\n0.614867 0.536592 0.207953 Li\n0.614971 0.036342 0.707901 Li\n0.385066 0.463442 0.792075 Li\n0.385052 0.963559 0.292116 Li\n0.273894 0.854496 0.704184 V\n0.726200 0.645275 0.795973 V\n0.273658 0.354749 0.204129 V\n0.726223 0.145594 0.295693 V\n0.570585 0.166020 0.000192 B\n0.570610 0.665996 0.500405 B\n0.429496 0.833963 0.999662 B\n0.429347 0.334007 0.499659 B\n0.911572 0.327551 0.991327 B\n0.911393 0.827286 0.491641 B\n0.088423 0.672662 0.008453 B\n0.088517 0.172576 0.508582 B\n0.401036 0.437115 0.336659 O\n0.401179 0.936984 0.836710 O\n0.599017 0.563084 0.663499 O\n0.599031 0.062944 0.163250 O\n0.780415 0.347182 0.134009 O\n0.780377 0.846458 0.634475 O\n0.219608 0.653086 0.865775 O\n0.219537 0.153114 0.365757 O\n0.027428 0.180001 0.984999 O\n0.027439 0.679934 0.485055 O\n0.972558 0.820133 0.014850 O\n0.972556 0.319992 0.515114 O\n0.410637 0.278346 0.997718 O\n0.410634 0.778221 0.497846 O\n0.589450 0.721625 0.002113 O\n0.589347 0.221669 0.502170 O\n0.685607 0.150758 0.854988 O\n0.685628 0.650726 0.355179 O\n0.314488 0.849172 0.144955 O\n0.314376 0.349243 0.644911 O\n0.086813 0.533915 0.147506 O\n0.087212 0.033758 0.647591 O\n0.912948 0.466328 0.852331 O\n0.912737 0.966131 0.352644 O\n",
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"elements": [
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"V",
"B",
"O"
],
"chemical_system": "B-Li-O-V",
"density": 2.4773046385885173,
"density_atomic": 0.09453024899800282,
"volume": 507.77397191680006,
"volume_molar": 6.370596527390119,
"formula_full": "Li12 V4 B8 O24",
"formula_reduced": "Li3V(BO3)2",
"formula_anonymous": "AB2C3D6",
"energy": -356.62305138,
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"updated_at": "2021-11-28T01:38:06.999000Z",
"spacegroup": 2
},
{
"id": "mp-1003403",
"created_at": "2022-09-04T14:47:19.589416Z",
"structure_string": "Mn16 H2 O32\n1.0\n5.915992 0.000000 0.000000\n0.000000 9.934223 0.000000\n0.000000 9.934687 9.998586\nMn H O\n16 2 32\ndirect\n0.883438 0.179405 0.165335 Mn\n0.377656 0.181891 0.165866 Mn\n0.870559 0.482989 0.348556 Mn\n0.370774 0.481588 0.354788 Mn\n0.371893 0.515895 0.648176 Mn\n0.880220 0.513458 0.650001 Mn\n0.373421 0.817849 0.833310 Mn\n0.873949 0.817033 0.833898 Mn\n0.116562 0.179405 0.665335 Mn\n0.622344 0.181891 0.665866 Mn\n0.129441 0.482989 0.848556 Mn\n0.629226 0.481588 0.854788 Mn\n0.119780 0.513458 0.150001 Mn\n0.628107 0.515895 0.148176 Mn\n0.126051 0.817033 0.333898 Mn\n0.626579 0.817849 0.333310 Mn\n0.662343 0.793111 0.596920 H\n0.337657 0.793111 0.096920 H\n0.123594 0.712934 0.957080 O\n0.623862 0.712415 0.954548 O\n0.112885 0.374943 0.661153 O\n0.627654 0.381341 0.662249 O\n0.120726 0.615601 0.341833 O\n0.622014 0.618963 0.338190 O\n0.131140 0.285024 0.042649 O\n0.628444 0.288904 0.043379 O\n0.376138 0.712415 0.454548 O\n0.876406 0.712934 0.457080 O\n0.372346 0.381341 0.162249 O\n0.887115 0.374943 0.161153 O\n0.879274 0.615601 0.841833 O\n0.377986 0.618963 0.838190 O\n0.868860 0.285024 0.542649 O\n0.371556 0.288904 0.543379 O\n0.870549 0.048759 0.793913 O\n0.371278 0.049531 0.793756 O\n0.383220 0.365501 0.841636 O\n0.875720 0.361982 0.842720 O\n0.376875 0.949085 0.204622 O\n0.876784 0.943609 0.206951 O\n0.876053 0.636770 0.157146 O\n0.357834 0.656571 0.154118 O\n0.129451 0.048759 0.293913 O\n0.628722 0.049531 0.293756 O\n0.124280 0.361982 0.342720 O\n0.616780 0.365501 0.341636 O\n0.123216 0.943609 0.706951 O\n0.623125 0.949085 0.704622 O\n0.123947 0.636770 0.657146 O\n0.642166 0.656571 0.654118 O\n",
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"volume": 587.6247360538749,
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"formula_full": "Mn16 H2 O32",
"formula_reduced": "Mn8HO16",
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"updated_at": "2021-11-28T01:38:01.576000Z",
"spacegroup": 7
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{
"id": "mp-978927",
"created_at": "2022-09-04T14:47:19.610591Z",
"structure_string": "Sm2 Er6\n1.0\n3.602909 -6.240421 0.000000\n3.602909 6.240421 0.000000\n0.000000 0.000000 5.642421\nSm Er\n2 6\ndirect\n0.333333 0.666667 0.750000 Sm\n0.666667 0.333333 0.250000 Sm\n0.165413 0.330826 0.250000 Er\n0.669174 0.834587 0.250000 Er\n0.165413 0.834587 0.250000 Er\n0.834587 0.669174 0.750000 Er\n0.330826 0.165413 0.750000 Er\n0.834587 0.165413 0.750000 Er\n",
"nsites": 8,
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],
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"volume": 253.72465207251577,
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"formula_full": "Sm2 Er6",
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"updated_at": "2021-11-28T01:38:00.571000Z",
"spacegroup": 194
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{
"id": "mp-14206",
"created_at": "2022-09-04T14:47:19.812692Z",
"structure_string": "K3 Ag3 As2\n1.0\n7.387329 -3.050390 0.000000\n7.387329 3.050390 0.000000\n6.127756 0.000000 5.131093\nK Ag As\n3 3 2\ndirect\n0.091200 0.091200 0.091200 K\n0.908800 0.908800 0.908800 K\n0.500000 0.500000 0.500000 K\n0.000000 0.500000 0.500000 Ag\n0.500000 0.500000 0.000000 Ag\n0.500000 0.000000 0.500000 Ag\n0.754348 0.754348 0.754348 As\n0.245652 0.245652 0.245652 As\n",
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"formula_full": "K3 Ag3 As2",
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{
"id": "mp-567949",
"created_at": "2022-09-04T14:47:19.824697Z",
"structure_string": "Hg6 As2 Se8 Br2\n1.0\n3.938452 -6.821600 0.000000\n3.938452 6.821600 0.000000\n0.000000 0.000000 10.349617\nHg As Se Br\n6 2 8 2\ndirect\n0.499679 0.500321 0.238482 Hg\n0.500321 0.000641 0.738482 Hg\n0.500321 0.499679 0.738482 Hg\n0.000641 0.500321 0.238482 Hg\n0.499679 0.999359 0.238482 Hg\n0.999359 0.499679 0.738482 Hg\n0.000000 0.000000 0.233319 As\n0.000000 0.000000 0.733319 As\n0.848993 0.697986 0.360460 Se\n0.333333 0.666667 0.111146 Se\n0.151007 0.848993 0.860460 Se\n0.151007 0.302014 0.860460 Se\n0.697986 0.848993 0.860460 Se\n0.848993 0.151007 0.360460 Se\n0.666667 0.333333 0.611146 Se\n0.302014 0.151007 0.360460 Se\n0.333333 0.666667 0.542809 Br\n0.666667 0.333333 0.042809 Br\n",
"nsites": 18,
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"elements": [
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],
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"density": 6.404485316487483,
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"formula_full": "Hg6 As2 Se8 Br2",
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{
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