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{
"id": "mp-29246",
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"structure_string": "Cd4 P6 Cl2\n1.0\n4.573614 4.061072 0.000000\n-4.573614 4.061072 0.000000\n0.000000 1.391313 7.539951\nCd P Cl\n4 6 2\ndirect\n0.667332 0.359880 0.567232 Cd\n0.359880 0.667332 0.067232 Cd\n0.149275 0.842131 0.499517 Cd\n0.842131 0.149275 0.999517 Cd\n0.949648 0.559931 0.032866 P\n0.559931 0.949648 0.532866 P\n0.684933 0.594472 0.247252 P\n0.594472 0.684933 0.747252 P\n0.824454 0.914811 0.318496 P\n0.914811 0.824454 0.818496 P\n0.119459 0.391672 0.526637 Cl\n0.391672 0.119459 0.026637 Cl\n",
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{
"id": "mp-554822",
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"structure_string": "Cs1 Sb1 P2 O8\n1.0\n2.457177 -4.255956 0.000000\n2.457177 4.255956 0.000000\n0.000000 0.000000 9.387083\nCs Sb P O\n1 1 2 8\ndirect\n0.000000 0.000000 0.000000 Cs\n0.000000 0.000000 0.500000 Sb\n0.333333 0.666667 0.687578 P\n0.666667 0.333333 0.312422 P\n0.666667 0.333333 0.153460 O\n0.649937 0.943852 0.626472 O\n0.293916 0.350063 0.626472 O\n0.333333 0.666667 0.846540 O\n0.706084 0.649937 0.373528 O\n0.350063 0.056148 0.373528 O\n0.943852 0.293916 0.373528 O\n0.056148 0.706084 0.626472 O\n",
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"formula_full": "Cs1 Sb1 P2 O8",
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"spacegroup": 147
},
{
"id": "mp-569424",
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"structure_string": "Cr8 B4\n1.0\n0.000000 3.670955 7.299867\n2.109113 0.000000 7.299867\n2.109113 3.670955 0.000000\nCr B\n8 4\ndirect\n0.333049 0.333049 0.166951 Cr\n0.916951 0.916951 0.083049 Cr\n0.915538 0.584462 0.915538 Cr\n0.083049 0.083049 0.916951 Cr\n0.334462 0.665538 0.334462 Cr\n0.584462 0.915538 0.584462 Cr\n0.166951 0.166951 0.333049 Cr\n0.665538 0.334462 0.665538 Cr\n0.374623 0.374623 0.625377 B\n0.624623 0.624623 0.875377 B\n0.625377 0.625377 0.374623 B\n0.875377 0.875377 0.624623 B\n",
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"density": 6.7458896065475535,
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},
{
"id": "mp-625948",
"created_at": "2022-09-04T14:48:31.665875Z",
"structure_string": "H28 N4 O24\n1.0\n14.570650 0.000000 0.000000\n0.000000 3.809668 0.000000\n0.000000 0.271175 10.167235\nH N O\n28 4 24\ndirect\n0.379090 0.317312 0.287262 H\n0.318773 0.045022 0.211458 H\n0.718624 0.570080 0.316870 H\n0.659207 0.796944 0.213339 H\n0.218624 0.429920 0.683130 H\n0.159207 0.203056 0.786661 H\n0.879090 0.682688 0.712738 H\n0.818773 0.954978 0.788542 H\n0.105077 0.175596 0.249452 H\n0.027502 0.159562 0.354988 H\n0.998904 0.569674 0.212034 H\n0.996063 0.884210 0.100342 H\n0.906605 0.559261 0.086941 H\n0.496063 0.115790 0.899658 H\n0.406605 0.440739 0.913059 H\n0.605077 0.824404 0.750548 H\n0.498904 0.430326 0.787966 H\n0.527502 0.840438 0.645012 H\n0.178430 0.769783 0.489457 H\n0.100550 0.664465 0.599036 H\n0.136509 0.066273 0.603196 H\n0.804605 0.292660 0.034883 H\n0.859870 0.545082 0.922036 H\n0.304605 0.707340 0.965117 H\n0.359870 0.454918 0.077964 H\n0.678430 0.230217 0.510543 H\n0.600550 0.335535 0.400964 H\n0.636509 0.933727 0.396804 H\n0.151716 0.986515 0.015493 N\n0.827186 0.428303 0.495329 N\n0.327186 0.571697 0.504671 N\n0.651716 0.013485 0.984507 N\n0.177319 0.905451 0.131086 O\n0.817836 0.395450 0.372372 O\n0.317836 0.604550 0.627628 O\n0.677319 0.094549 0.868914 O\n0.207295 0.947657 0.918736 O\n0.757798 0.368809 0.572889 O\n0.257798 0.631191 0.427111 O\n0.707295 0.052343 0.081264 O\n0.072609 0.105481 0.991853 O\n0.901611 0.518273 0.544511 O\n0.401611 0.481727 0.455489 O\n0.572609 0.894519 0.008147 O\n0.370234 0.206979 0.201308 O\n0.656184 0.674821 0.301493 O\n0.156184 0.325179 0.698507 O\n0.870234 0.793021 0.798692 O\n0.064575 0.323882 0.302425 O\n0.956796 0.731720 0.158277 O\n0.456796 0.268280 0.841723 O\n0.564575 0.676118 0.697575 O\n0.117379 0.862454 0.538110 O\n0.864250 0.400109 0.008262 O\n0.364250 0.599891 0.991738 O\n0.617379 0.137546 0.461890 O\n",
"nsites": 56,
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"elements": [
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"chemical_system": "H-N-O",
"density": 1.3776655337731716,
"density_atomic": 0.09922454340361203,
"volume": 564.3764947570568,
"volume_molar": 6.069204809039997,
"formula_full": "H28 N4 O24",
"formula_reduced": "H7NO6",
"formula_anonymous": "AB6C7",
"energy": -309.65065814,
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"updated_at": "2021-11-28T01:40:01.098000Z",
"spacegroup": 4
},
{
"id": "mp-13109",
"created_at": "2022-09-04T14:48:31.676527Z",
"structure_string": "Sr2 Hf2 O6\n1.0\n-2.913550 2.918285 4.093266\n2.913550 -2.918285 4.093266\n2.913550 2.918285 -4.093266\nSr Hf O\n2 2 6\ndirect\n0.741162 0.250000 0.491162 Sr\n0.258838 0.750000 0.508838 Sr\n0.500000 0.500000 0.000000 Hf\n0.000000 0.000000 0.000000 Hf\n0.290538 0.290538 0.500000 O\n0.709462 0.209462 0.000000 O\n0.709462 0.709462 0.500000 O\n0.290538 0.790538 0.000000 O\n0.175148 0.250000 0.925148 O\n0.824852 0.750000 0.074852 O\n",
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"elements": [
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],
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"density": 7.493388153819448,
"density_atomic": 0.07183231486349594,
"volume": 139.2131106870655,
"volume_molar": 8.383609481949687,
"formula_full": "Sr2 Hf2 O6",
"formula_reduced": "SrHfO3",
"formula_anonymous": "ABC3",
"energy": -91.08384599,
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"spacegroup": 74
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{
"id": "mp-552806",
"created_at": "2022-09-04T14:48:31.708147Z",
"structure_string": "Ba2 Bi2 Cl2 O4\n1.0\n2.997008 -6.695921 0.000000\n2.997008 6.695921 0.000000\n0.000000 0.000000 5.783930\nBa Bi Cl O\n2 2 2 4\ndirect\n0.617443 0.382557 0.750000 Ba\n0.382557 0.617443 0.250000 Ba\n0.925932 0.074068 0.750000 Bi\n0.074068 0.925932 0.250000 Bi\n0.254142 0.745858 0.750000 Cl\n0.745858 0.254142 0.250000 Cl\n0.772374 0.772374 0.500000 O\n0.227626 0.227626 0.500000 O\n0.772374 0.772374 0.000000 O\n0.227626 0.227626 0.000000 O\n",
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],
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"density": 5.919370303186048,
"density_atomic": 0.043077327572014344,
"volume": 232.14067732689642,
"volume_molar": 13.979838349843108,
"formula_full": "Ba2 Bi2 Cl2 O4",
"formula_reduced": "BaBiClO2",
"formula_anonymous": "ABCD2",
"energy": -59.19708493,
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{
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"structure_string": "Ce1 Er3\n1.0\n-2.496219 2.496219 4.970452\n2.496219 -2.496219 4.970452\n2.496219 2.496219 -4.970452\nCe Er\n1 3\ndirect\n0.000000 0.000000 0.000000 Ce\n0.750000 0.250000 0.500000 Er\n0.250000 0.750000 0.500000 Er\n0.500000 0.500000 0.000000 Er\n",
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{
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"structure_string": "Tm4 Co14 B6\n1.0\n2.498066 -4.326777 0.000000\n2.498066 4.326777 0.000000\n0.000000 0.000000 12.837647\nTm Co B\n4 14 6\ndirect\n0.000000 0.000000 0.000000 Tm\n0.000000 0.000000 0.500000 Tm\n0.000000 0.000000 0.739192 Tm\n0.000000 0.000000 0.260808 Tm\n0.666667 0.333333 0.000000 Co\n0.333333 0.666667 0.000000 Co\n0.500000 0.500000 0.845923 Co\n0.500000 0.000000 0.845923 Co\n0.000000 0.500000 0.845923 Co\n0.500000 0.500000 0.154077 Co\n0.500000 0.000000 0.154077 Co\n0.000000 0.500000 0.154077 Co\n0.500000 0.500000 0.615334 Co\n0.500000 0.000000 0.615334 Co\n0.000000 0.500000 0.615334 Co\n0.500000 0.500000 0.384666 Co\n0.500000 0.000000 0.384666 Co\n0.000000 0.500000 0.384666 Co\n0.666667 0.333333 0.500000 B\n0.333333 0.666667 0.500000 B\n0.666667 0.333333 0.731963 B\n0.333333 0.666667 0.731963 B\n0.333333 0.666667 0.268037 B\n0.666667 0.333333 0.268037 B\n",
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{
"id": "mp-706252",
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"structure_string": "Li8 Fe40 O64\n1.0\n8.414081 -0.004909 -0.017322\n-0.004942 8.376634 -0.015388\n-0.033808 -0.029779 16.765603\nLi Fe O\n8 40 64\ndirect\n0.127107 0.622543 0.062820 Li\n0.122800 0.630441 0.564794 Li\n0.124449 0.871190 0.684456 Li\n0.132134 0.122189 0.316076 Li\n0.368794 0.123349 0.436287 Li\n0.372981 0.124608 0.934871 Li\n0.623705 0.627092 0.313924 Li\n0.621944 0.624796 0.811843 Li\n0.006789 0.506791 0.254218 Fe\n0.004236 0.498732 0.749605 Fe\n0.126074 0.371345 0.439246 Fe\n0.126767 0.871527 0.189932 Fe\n0.129685 0.373899 0.936268 Fe\n0.127090 0.125830 0.811666 Fe\n0.246127 0.742148 0.373704 Fe\n0.248526 0.744671 0.873279 Fe\n0.249031 0.250053 0.125318 Fe\n0.247126 0.246978 0.624454 Fe\n0.368030 0.871841 0.058993 Fe\n0.364740 0.877904 0.561301 Fe\n0.374234 0.624407 0.188184 Fe\n0.372429 0.626923 0.688573 Fe\n0.376998 0.370673 0.318187 Fe\n0.376984 0.372977 0.812600 Fe\n0.494680 0.506556 0.998541 Fe\n0.504492 0.504348 0.501497 Fe\n0.502790 0.003015 0.252324 Fe\n0.500411 0.006497 0.750890 Fe\n0.621983 0.873597 0.935361 Fe\n0.620937 0.877066 0.435570 Fe\n0.619160 0.127275 0.059345 Fe\n0.626129 0.127367 0.563399 Fe\n0.623572 0.382275 0.191126 Fe\n0.626758 0.373966 0.688037 Fe\n0.744614 0.745649 0.124244 Fe\n0.747945 0.745741 0.625050 Fe\n0.746796 0.243204 0.376528 Fe\n0.746349 0.245284 0.872003 Fe\n0.874767 0.625807 0.936263 Fe\n0.874965 0.622266 0.438039 Fe\n0.882648 0.377958 0.062361 Fe\n0.873166 0.374820 0.563432 Fe\n0.875198 0.873581 0.313179 Fe\n0.876263 0.872230 0.807971 Fe\n0.879236 0.124933 0.192580 Fe\n0.876767 0.125877 0.686305 Fe\n0.003792 0.007170 0.499364 Fe\n0.003006 0.005391 0.997756 Fe\n0.113592 0.606520 0.438043 O\n0.115063 0.608205 0.937093 O\n0.131659 0.875086 0.064994 O\n0.133487 0.880578 0.562613 O\n0.118847 0.371856 0.053790 O\n0.106711 0.368441 0.557351 O\n0.108210 0.874497 0.309300 O\n0.141972 0.631345 0.186464 O\n0.134116 0.622488 0.687926 O\n0.115615 0.892842 0.815734 O\n0.125461 0.144205 0.436912 O\n0.124627 0.140461 0.929553 O\n0.115008 0.114815 0.187725 O\n0.106810 0.133436 0.694806 O\n0.133408 0.373840 0.318680 O\n0.139241 0.362517 0.818108 O\n0.375426 0.633789 0.071599 O\n0.374403 0.633300 0.568185 O\n0.383974 0.873249 0.440139 O\n0.388473 0.869851 0.940683 O\n0.367699 0.862420 0.184688 O\n0.379415 0.866840 0.685512 O\n0.384459 0.115225 0.062884 O\n0.378928 0.379988 0.432891 O\n0.394892 0.119935 0.565595 O\n0.362952 0.378157 0.930126 O\n0.375116 0.615376 0.303991 O\n0.376757 0.605661 0.809359 O\n0.377767 0.138771 0.310942 O\n0.359803 0.140406 0.810334 O\n0.381262 0.387370 0.190622 O\n0.390697 0.376988 0.692856 O\n0.616945 0.882038 0.055343 O\n0.622014 0.892159 0.559624 O\n0.634232 0.639243 0.937825 O\n0.638609 0.635717 0.438007 O\n0.624544 0.110578 0.939779 O\n0.629297 0.115726 0.447721 O\n0.610159 0.616473 0.186530 O\n0.620485 0.605628 0.688211 O\n0.642589 0.876554 0.316459 O\n0.633885 0.882368 0.819915 O\n0.631641 0.368862 0.065147 O\n0.637117 0.363638 0.569867 O\n0.619082 0.374850 0.307972 O\n0.611673 0.367647 0.805177 O\n0.635409 0.136246 0.181853 O\n0.640323 0.137874 0.681930 O\n0.872527 0.867004 0.431154 O\n0.861211 0.869049 0.933820 O\n0.875285 0.614382 0.058625 O\n0.873594 0.607156 0.559762 O\n0.871703 0.640127 0.315876 O\n0.874660 0.634206 0.815955 O\n0.865088 0.133664 0.066239 O\n0.862096 0.139571 0.568942 O\n0.884773 0.379494 0.939152 O\n0.867962 0.382080 0.444240 O\n0.880764 0.878157 0.192866 O\n0.869424 0.893223 0.690515 O\n0.868620 0.371060 0.184474 O\n0.863133 0.361553 0.682355 O\n0.871419 0.109876 0.308231 O\n0.888684 0.120561 0.805172 O\n",
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"elements": [
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],
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"volume": 1181.6586420310598,
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"formula_full": "Li8 Fe40 O64",
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"updated_at": "2021-11-28T01:39:57.241000Z",
"spacegroup": 1
},
{
"id": "mp-759316",
"created_at": "2022-09-04T14:48:31.722593Z",
"structure_string": "Li2 Mn4 O6 F2\n1.0\n5.141345 -3.073302 0.000000\n5.141345 3.073302 0.000000\n3.304241 0.000000 4.996059\nLi Mn O F\n2 4 6 2\ndirect\n0.106275 0.106275 0.106275 Li\n0.893725 0.893725 0.893725 Li\n0.500000 0.000000 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.742027 0.742027 0.304912 O\n0.742027 0.304912 0.742027 O\n0.304912 0.742027 0.742027 O\n0.695088 0.257973 0.257973 O\n0.257973 0.257973 0.695088 O\n0.257973 0.695088 0.257973 O\n0.762596 0.762596 0.762596 F\n0.237404 0.237404 0.237404 F\n",
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"formula_full": "Li2 Mn4 O6 F2",
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{
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"created_at": "2022-09-04T14:48:31.736557Z",
"structure_string": "Mg4 Cu2 W2 O12\n1.0\n5.175746 0.000000 0.000000\n0.000000 5.001219 0.000000\n0.000000 4.851618 8.527565\nMg Cu W O\n4 2 2 12\ndirect\n0.051994 0.294410 0.732203 Mg\n0.551994 0.705590 0.767797 Mg\n0.948006 0.705590 0.267797 Mg\n0.448006 0.294410 0.232203 Mg\n0.000000 0.500000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.500000 W\n0.500000 0.000000 0.000000 W\n0.289708 0.700777 0.608877 O\n0.789708 0.299223 0.891123 O\n0.710292 0.299223 0.391123 O\n0.210292 0.700777 0.108877 O\n0.200873 0.361301 0.447653 O\n0.700873 0.638699 0.052347 O\n0.799127 0.638699 0.552347 O\n0.299127 0.361301 0.947653 O\n0.392559 0.038479 0.802759 O\n0.892559 0.961521 0.697241 O\n0.107441 0.038479 0.302759 O\n0.607441 0.961521 0.197241 O\n",
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{
"id": "mp-23764",
"created_at": "2022-09-04T14:39:05.097011Z",
"structure_string": "Mg3 Si2 H4 O9\n1.0\n2.685694 -4.651758 0.000000\n2.685694 4.651758 0.000000\n0.000000 0.000000 7.377575\nMg Si H O\n3 2 4 9\ndirect\n0.331419 0.000000 0.458842 Mg\n0.000000 0.331419 0.458842 Mg\n0.668581 0.668581 0.458842 Mg\n0.333333 0.666667 0.077194 Si\n0.666667 0.333333 0.077194 Si\n0.000000 0.000000 0.176963 H\n0.349481 0.349481 0.722802 H\n0.000000 0.650519 0.722802 H\n0.650519 0.000000 0.722802 H\n0.000000 0.000000 0.308063 O\n0.333333 0.666667 0.295373 O\n0.666667 0.333333 0.295373 O\n0.511409 0.000000 0.994115 O\n0.000000 0.511409 0.994115 O\n0.488591 0.488591 0.994115 O\n0.664647 0.000000 0.591488 O\n0.000000 0.664647 0.591488 O\n0.335353 0.335353 0.591488 O\n",
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]
}