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{
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{
"id": "mp-1028075",
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"structure_string": "Mg14 Mn1 Cr1\n1.0\n6.277965 -0.011911 0.000000\n-3.149298 5.454744 0.000000\n0.000000 0.000000 10.065234\nMg Mn Cr\n14 1 1\ndirect\n0.168073 0.334036 0.625000 Mg\n0.167983 0.833991 0.625000 Mg\n0.665494 0.333087 0.125000 Mg\n0.665596 0.333018 0.625000 Mg\n0.665494 0.832406 0.125000 Mg\n0.665596 0.832577 0.625000 Mg\n0.327402 0.164382 0.365144 Mg\n0.327402 0.164382 0.884856 Mg\n0.327402 0.663021 0.365144 Mg\n0.327402 0.663021 0.884856 Mg\n0.838187 0.169094 0.372093 Mg\n0.838187 0.169094 0.877907 Mg\n0.837778 0.668889 0.372024 Mg\n0.837778 0.668889 0.877976 Mg\n0.168977 0.334488 0.125000 Mn\n0.171251 0.835625 0.125000 Cr\n",
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{
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"structure_string": "Cs2 Hg4\n1.0\n-2.893306 4.497847 4.759781\n2.893306 -4.497847 4.759781\n2.893306 4.497847 -4.759781\nCs Hg\n2 4\ndirect\n0.310016 0.060016 0.250000 Cs\n0.689984 0.939984 0.750000 Cs\n0.906090 0.334108 0.571982 Hg\n0.093910 0.665892 0.428018 Hg\n0.262125 0.334108 0.928018 Hg\n0.737875 0.665892 0.071982 Hg\n",
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"formula_full": "Cs2 Hg4",
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{
"id": "mp-568315",
"created_at": "2022-09-04T14:43:03.229148Z",
"structure_string": "Cd8 Cu16\n1.0\n2.522852 -4.369708 0.000000\n2.522852 4.369708 0.000000\n0.000000 0.000000 16.176109\nCd Cu\n8 16\ndirect\n0.333333 0.666667 0.843955 Cd\n0.000000 0.000000 0.594270 Cd\n0.666667 0.333333 0.156045 Cd\n0.000000 0.000000 0.405730 Cd\n0.000000 0.000000 0.905730 Cd\n0.000000 0.000000 0.094270 Cd\n0.333333 0.666667 0.656045 Cd\n0.666667 0.333333 0.343955 Cd\n0.835615 0.671229 0.750000 Cu\n0.164385 0.328771 0.250000 Cu\n0.164385 0.835615 0.250000 Cu\n0.666667 0.333333 0.874587 Cu\n0.500000 0.000000 0.500000 Cu\n0.666667 0.333333 0.625413 Cu\n0.328771 0.164385 0.750000 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.500000 0.500000 Cu\n0.835615 0.164385 0.750000 Cu\n0.333333 0.666667 0.374587 Cu\n0.671229 0.835615 0.250000 Cu\n0.000000 0.500000 0.000000 Cu\n0.500000 0.500000 0.000000 Cu\n0.333333 0.666667 0.125413 Cu\n0.500000 0.000000 0.000000 Cu\n",
"nsites": 24,
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"elements": [
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"density": 8.920758678840043,
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"formula_full": "Cd8 Cu16",
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"updated_at": "2021-11-28T01:36:00.116000Z",
"spacegroup": 194
},
{
"id": "mp-1234385",
"created_at": "2022-09-04T14:43:03.234049Z",
"structure_string": "Mg1 Au4 Se4 Cl4 O12\n1.0\n4.481720 0.164834 -0.195133\n0.679606 9.905328 1.489181\n-0.741548 -0.197016 11.290828\nMg Au Se Cl O\n1 4 4 4 12\ndirect\n0.955719 0.389296 0.552358 Mg\n0.041602 0.575981 0.184047 Au\n0.964150 0.003173 0.012147 Au\n0.986925 0.429786 0.808697 Au\n0.973853 0.989896 0.509741 Au\n0.743717 0.855865 0.265747 Se\n0.160132 0.712535 0.912286 Se\n0.768852 0.295872 0.096921 Se\n0.256602 0.115506 0.747978 Se\n0.435108 0.480877 0.569327 Cl\n0.754232 0.497790 0.332901 Cl\n0.201895 0.188344 0.462887 Cl\n0.739537 0.798775 0.548721 Cl\n0.654770 0.945739 0.122759 O\n0.636913 0.325726 0.951623 O\n0.075827 0.754214 0.255855 O\n0.053053 0.155749 0.106110 O\n0.072964 0.401793 0.113867 O\n0.876120 0.840653 0.928147 O\n0.310575 0.647234 0.060781 O\n0.993176 0.262891 0.712474 O\n0.919502 0.983660 0.331164 O\n0.894057 0.609466 0.872545 O\n0.269283 0.063489 0.898417 O\n0.025326 0.000693 0.690120 O\n",
"nsites": 25,
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"elements": [
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"Cl",
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],
"chemical_system": "Au-Cl-Mg-O-Se",
"density": 4.857782760209883,
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"volume": 499.6935479010669,
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"formula_full": "Mg1 Au4 Se4 Cl4 O12",
"formula_reduced": "MgAu4Se4(ClO3)4",
"formula_anonymous": "AB4C4D4E12",
"energy": -120.71354173,
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"spacegroup": 1
},
{
"id": "mp-562300",
"created_at": "2022-09-04T14:43:03.236969Z",
"structure_string": "Co6 B2 P2 O14\n1.0\n0.002632 0.007448 -4.948699\n-4.276580 -6.440807 2.459338\n-4.268008 6.428488 2.438816\nCo B P O\n6 2 2 14\ndirect\n0.201950 0.344819 0.848333 Co\n0.203479 0.849182 0.345951 Co\n0.572448 0.064271 0.786075 Co\n0.519328 0.301547 0.520715 Co\n0.515258 0.522167 0.300992 Co\n0.572348 0.785147 0.063751 Co\n0.870309 0.049214 0.482179 B\n0.870137 0.482394 0.050292 B\n0.221602 0.059420 0.059621 P\n0.210313 0.602787 0.602277 P\n0.431877 0.239588 0.240575 O\n0.422515 0.979720 0.979083 O\n0.255357 0.457389 0.456621 O\n0.857835 0.550958 0.550506 O\n0.015422 0.107182 0.909765 O\n0.014779 0.908775 0.106958 O\n0.365576 0.798842 0.597919 O\n0.363849 0.597621 0.798299 O\n0.820427 0.182635 0.603064 O\n0.821716 0.603377 0.184627 O\n0.619143 0.894064 0.335770 O\n0.619670 0.337478 0.893716 O\n0.174095 0.514426 0.072289 O\n0.174669 0.071896 0.515521 O\n",
"nsites": 24,
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"elements": [
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"P",
"O"
],
"chemical_system": "B-Co-O-P",
"density": 4.036291978104264,
"density_atomic": 0.0882344036794299,
"volume": 272.0027449519118,
"volume_molar": 6.8251617383616345,
"formula_full": "Co6 B2 P2 O14",
"formula_reduced": "Co3BPO7",
"formula_anonymous": "ABC3D7",
"energy": -185.90624471,
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"updated_at": "2021-11-28T01:36:04.270000Z",
"spacegroup": 8
},
{
"id": "mp-21477",
"created_at": "2022-09-04T14:43:03.238396Z",
"structure_string": "Rb1 In4\n1.0\n-2.540477 2.540477 6.401444\n2.540477 -2.540477 6.401444\n2.540477 2.540477 -6.401444\nRb In\n1 4\ndirect\n0.000000 0.000000 0.000000 Rb\n0.384954 0.384954 0.000000 In\n0.250000 0.750000 0.500000 In\n0.615046 0.615046 0.000000 In\n0.750000 0.250000 0.500000 In\n",
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"elements": [
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"density": 5.47355804176123,
"density_atomic": 0.030255304456280996,
"volume": 165.26027715982877,
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"formula_full": "Rb1 In4",
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"formula_anonymous": "AB4",
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"updated_at": "2021-11-28T01:35:54.740000Z",
"spacegroup": 139
},
{
"id": "mp-1204907",
"created_at": "2022-09-04T14:43:03.254176Z",
"structure_string": "Zn4 P56 Pb4\n1.0\n9.711925 0.000000 0.000000\n0.000000 11.984270 0.000000\n0.000000 0.000000 14.903369\nZn P Pb\n4 56 4\ndirect\n0.250000 0.838880 0.885185 Zn\n0.250000 0.661120 0.385185 Zn\n0.750000 0.161120 0.114815 Zn\n0.750000 0.338880 0.614815 Zn\n0.250000 0.681636 0.543098 P\n0.250000 0.818364 0.043098 P\n0.750000 0.318364 0.456902 P\n0.750000 0.181636 0.956902 P\n0.250000 0.262600 0.965140 P\n0.250000 0.237400 0.465140 P\n0.750000 0.737400 0.034860 P\n0.750000 0.762600 0.534860 P\n0.250000 0.126458 0.587730 P\n0.250000 0.373542 0.087730 P\n0.750000 0.873542 0.412270 P\n0.750000 0.626458 0.912270 P\n0.250000 0.648546 0.849988 P\n0.250000 0.851454 0.349988 P\n0.750000 0.351454 0.150012 P\n0.750000 0.148546 0.650012 P\n0.066780 0.155945 0.982830 P\n0.433220 0.344055 0.482830 P\n0.566780 0.844055 0.017170 P\n0.933220 0.655945 0.517170 P\n0.933220 0.844055 0.017170 P\n0.566780 0.655945 0.517170 P\n0.433220 0.155945 0.982830 P\n0.066780 0.344055 0.482830 P\n0.072045 0.794175 0.560354 P\n0.427955 0.705825 0.060354 P\n0.572045 0.205825 0.439646 P\n0.927955 0.294175 0.939646 P\n0.927955 0.205825 0.439646 P\n0.572045 0.294175 0.939646 P\n0.427955 0.794175 0.560354 P\n0.072045 0.705825 0.060354 P\n0.074754 0.591944 0.931931 P\n0.425246 0.908056 0.431931 P\n0.574754 0.408056 0.068069 P\n0.925246 0.091944 0.568069 P\n0.925246 0.408056 0.068069 P\n0.574754 0.091944 0.568069 P\n0.425246 0.591944 0.931931 P\n0.074754 0.908056 0.431931 P\n0.065708 0.180315 0.663645 P\n0.434292 0.319685 0.163645 P\n0.565708 0.819685 0.336355 P\n0.934292 0.680315 0.836355 P\n0.934292 0.819685 0.336355 P\n0.565708 0.680315 0.836355 P\n0.434292 0.180315 0.663645 P\n0.065708 0.319685 0.163645 P\n0.019797 0.356071 0.628182 P\n0.480203 0.143929 0.128182 P\n0.519797 0.643929 0.371818 P\n0.980203 0.856071 0.871818 P\n0.980203 0.643929 0.371818 P\n0.519797 0.856071 0.871818 P\n0.480203 0.356071 0.628182 P\n0.019797 0.143929 0.128182 P\n0.250000 0.504663 0.682075 Pb\n0.250000 0.995337 0.182075 Pb\n0.750000 0.495337 0.317925 Pb\n0.750000 0.004663 0.817925 Pb\n",
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"volume": 1734.6080571808284,
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"spacegroup": 62
},
{
"id": "mp-1225635",
"created_at": "2022-09-04T14:43:03.258651Z",
"structure_string": "Fe8 Co2 Bi10 O30\n1.0\n5.604312 0.000000 0.000000\n-2.755649 9.462365 0.000000\n-2.764430 -2.659314 11.926149\nFe Co Bi O\n8 2 10 30\ndirect\n0.367402 0.189173 0.543714 Fe\n0.763323 0.787607 0.744008 Fe\n0.165135 0.388609 0.945444 Fe\n0.662811 0.886238 0.442514 Fe\n0.063615 0.489145 0.642611 Fe\n0.465954 0.087856 0.845265 Fe\n0.866230 0.688476 0.046428 Fe\n0.270995 0.290410 0.244849 Fe\n0.568056 0.995790 0.144868 Co\n0.971481 0.599342 0.342653 Co\n0.094866 0.900120 0.296885 Bi\n0.499558 0.502469 0.496810 Bi\n0.900737 0.099172 0.699959 Bi\n0.299134 0.701831 0.903049 Bi\n0.708699 0.302918 0.104040 Bi\n0.001550 0.000567 0.004064 Bi\n0.401320 0.600987 0.203159 Bi\n0.801274 0.199552 0.399429 Bi\n0.197343 0.797570 0.596071 Bi\n0.599442 0.399993 0.799397 Bi\n0.392230 0.676374 0.715845 O\n0.794530 0.277571 0.919930 O\n0.187759 0.874444 0.117674 O\n0.609611 0.477395 0.318358 O\n0.996929 0.072137 0.515233 O\n0.902595 0.764682 0.898711 O\n0.308275 0.365767 0.100424 O\n0.704103 0.962353 0.294215 O\n0.105851 0.567550 0.492782 O\n0.509707 0.166892 0.698257 O\n0.673695 0.847315 0.062018 O\n0.080529 0.450994 0.260936 O\n0.478051 0.044329 0.454904 O\n0.874008 0.645484 0.654857 O\n0.277045 0.245643 0.857694 O\n0.054872 0.467587 0.798172 O\n0.461424 0.064601 0.000857 O\n0.861066 0.661565 0.201305 O\n0.260531 0.266427 0.397372 O\n0.655980 0.865679 0.596787 O\n0.097974 0.576272 0.019326 O\n0.498029 0.170109 0.217445 O\n0.890684 0.768171 0.414420 O\n0.296449 0.376426 0.616387 O\n0.699100 0.977169 0.817664 O\n0.526016 0.546606 0.958614 O\n0.934642 0.149283 0.158492 O\n0.317306 0.740964 0.358802 O\n0.726595 0.344831 0.555483 O\n0.127490 0.945554 0.757816 O\n",
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"formula_full": "Fe8 Co2 Bi10 O30",
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{
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},
{
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"structure_string": "Li6 Ti2 B4 O12\n1.0\n-5.022788 0.000000 0.000000\n0.381933 7.077162 0.000000\n-0.083871 -3.022447 -7.380252\nLi Ti B O\n6 2 4 12\ndirect\n0.842957 0.261179 0.852895 Li\n0.653080 0.389708 0.548832 Li\n0.861746 0.439959 0.262525 Li\n0.138254 0.560041 0.737475 Li\n0.346920 0.610292 0.451168 Li\n0.157043 0.738821 0.147105 Li\n0.595941 0.012584 0.159451 Ti\n0.404059 0.987416 0.840549 Ti\n0.135537 0.197403 0.388454 B\n0.666055 0.656125 0.930269 B\n0.333945 0.343875 0.069731 B\n0.864463 0.802597 0.611546 B\n0.719570 0.976324 0.716236 O\n0.187069 0.223088 0.914765 O\n0.868899 0.193068 0.339790 O\n0.262794 0.358787 0.517606 O\n0.761786 0.492691 0.799946 O\n0.588937 0.261197 0.071468 O\n0.411063 0.738803 0.928532 O\n0.238214 0.507309 0.200054 O\n0.737206 0.641213 0.482394 O\n0.131101 0.806932 0.660210 O\n0.812931 0.776912 0.085235 O\n0.280430 0.023676 0.283764 O\n",
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{
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{
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"structure_string": "Er1 Cu1 Se2\n1.0\n2.059045 -3.566370 0.000000\n2.059045 3.566370 0.000000\n0.000000 0.000000 6.222690\nEr Cu Se\n1 1 2\ndirect\n0.000000 0.000000 0.493198 Er\n0.666667 0.333333 0.857164 Cu\n0.333333 0.666667 0.767220 Se\n0.666667 0.333333 0.254418 Se\n",
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]
}