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{
"id": "mp-1211326",
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"structure_string": "K4 Sm4 Ti4 O16\n1.0\n5.421561 0.000000 0.000000\n0.000000 5.505182 0.000000\n0.000000 0.000000 13.237622\nK Sm Ti O\n4 4 4 16\ndirect\n0.250000 0.483661 0.593330 K\n0.750000 0.516339 0.406670 K\n0.250000 0.983661 0.406670 K\n0.750000 0.016339 0.593330 K\n0.250000 0.977809 0.103445 Sm\n0.750000 0.022191 0.896555 Sm\n0.250000 0.477809 0.896555 Sm\n0.750000 0.522191 0.103445 Sm\n0.250000 0.493996 0.251540 Ti\n0.750000 0.506004 0.748460 Ti\n0.250000 0.993996 0.748460 Ti\n0.750000 0.006004 0.251540 Ti\n0.250000 0.560641 0.064011 O\n0.750000 0.439359 0.935989 O\n0.250000 0.060641 0.935989 O\n0.750000 0.939359 0.064011 O\n0.250000 0.972403 0.615862 O\n0.750000 0.027597 0.384138 O\n0.250000 0.472403 0.384138 O\n0.750000 0.527597 0.615862 O\n0.000000 0.750000 0.230643 O\n0.000000 0.250000 0.769357 O\n0.500000 0.250000 0.769357 O\n0.500000 0.750000 0.230643 O\n0.000000 0.750000 0.790269 O\n0.000000 0.250000 0.209731 O\n0.500000 0.250000 0.209731 O\n0.500000 0.750000 0.790269 O\n",
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{
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"structure_string": "Mg8 Si12\n1.0\n1.919058 5.881434 0.000000\n-1.919058 5.881434 0.000000\n0.000000 3.383405 17.177985\nMg Si\n8 12\ndirect\n0.031900 0.031900 0.753747 Mg\n0.470767 0.470767 0.254896 Mg\n0.043235 0.043235 0.924871 Mg\n0.458861 0.458861 0.071987 Mg\n0.182914 0.182914 0.248742 Mg\n0.309817 0.309817 0.748876 Mg\n0.923738 0.923738 0.421067 Mg\n0.302303 0.302303 0.570036 Mg\n0.336660 0.336660 0.952068 Si\n0.158826 0.158826 0.045901 Si\n0.832316 0.832316 0.868810 Si\n0.662494 0.662494 0.130596 Si\n0.810363 0.810363 0.306669 Si\n0.694480 0.694480 0.677088 Si\n0.172179 0.172179 0.455030 Si\n0.002770 0.002770 0.557113 Si\n0.615464 0.615464 0.383483 Si\n0.508293 0.508293 0.638594 Si\n0.652753 0.652753 0.820847 Si\n0.848007 0.848007 0.169680 Si\n",
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"elements": [
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"formula_full": "Mg8 Si12",
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},
{
"id": "mp-865442",
"created_at": "2022-09-04T14:48:26.734707Z",
"structure_string": "Ti1 Al1 Os2\n1.0\n0.000000 3.061388 3.061388\n3.061388 0.000000 3.061388\n3.061388 3.061388 0.000000\nTi Al Os\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ti\n0.500000 0.500000 0.500000 Al\n0.250000 0.250000 0.250000 Os\n0.750000 0.750000 0.750000 Os\n",
"nsites": 4,
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"elements": [
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"volume": 57.38324743749593,
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"formula_full": "Ti1 Al1 Os2",
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"spacegroup": 225
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{
"id": "mp-645655",
"created_at": "2022-09-04T14:48:25.642774Z",
"structure_string": "Te4 Mo12 Se28 I24\n1.0\n13.273211 0.000000 0.000000\n0.000000 11.227007 0.000000\n0.000000 7.194676 17.103137\nTe Mo Se I\n4 12 28 24\ndirect\n0.269045 0.449044 0.336261 Te\n0.769045 0.550956 0.163739 Te\n0.230955 0.449044 0.836261 Te\n0.730955 0.550956 0.663739 Te\n0.861393 0.069728 0.268790 Mo\n0.720330 0.294606 0.773944 Mo\n0.361393 0.930272 0.231210 Mo\n0.847237 0.096915 0.776103 Mo\n0.638607 0.069728 0.768790 Mo\n0.652763 0.096915 0.276103 Mo\n0.779670 0.294606 0.273944 Mo\n0.347237 0.903085 0.723897 Mo\n0.138607 0.930272 0.731210 Mo\n0.220330 0.705394 0.726056 Mo\n0.279670 0.705394 0.226056 Mo\n0.152763 0.903085 0.223897 Mo\n0.528592 0.275788 0.747357 Se\n0.758872 0.227948 0.160619 Se\n0.265414 0.097663 0.748268 Se\n0.971408 0.275788 0.247357 Se\n0.592764 0.154861 0.874818 Se\n0.748653 0.910969 0.876755 Se\n0.907236 0.154861 0.374818 Se\n0.258872 0.772052 0.339381 Se\n0.751347 0.910969 0.376755 Se\n0.417265 0.677292 0.734680 Se\n0.655084 0.184081 0.385998 Se\n0.844916 0.184081 0.885998 Se\n0.251347 0.089031 0.123245 Se\n0.234586 0.097663 0.248268 Se\n0.241128 0.772052 0.839381 Se\n0.248653 0.089031 0.623245 Se\n0.765414 0.902337 0.751732 Se\n0.471408 0.724212 0.252643 Se\n0.741128 0.227948 0.660619 Se\n0.155084 0.815919 0.114002 Se\n0.407236 0.845139 0.125182 Se\n0.082735 0.677292 0.234680 Se\n0.917265 0.322708 0.765320 Se\n0.582735 0.322708 0.265320 Se\n0.028592 0.724212 0.752643 Se\n0.344916 0.815919 0.614002 Se\n0.734586 0.902337 0.251732 Se\n0.092764 0.845139 0.625182 Se\n0.475544 0.950540 0.357996 I\n0.574007 0.585025 0.557186 I\n0.514437 0.121065 0.153865 I\n0.975544 0.049460 0.142004 I\n0.425993 0.414975 0.442814 I\n0.607750 0.558508 0.061091 I\n0.892250 0.558508 0.561091 I\n0.717369 0.985642 0.022051 I\n0.814084 0.490977 0.337102 I\n0.314084 0.509023 0.162898 I\n0.014437 0.878935 0.346135 I\n0.107750 0.441492 0.438909 I\n0.185916 0.509023 0.662898 I\n0.024456 0.950540 0.857996 I\n0.524456 0.049460 0.642004 I\n0.217369 0.014358 0.477949 I\n0.782631 0.985642 0.522051 I\n0.485563 0.878935 0.846135 I\n0.925993 0.585025 0.057186 I\n0.985563 0.121065 0.653865 I\n0.074007 0.414975 0.942814 I\n0.392250 0.441492 0.938909 I\n0.685916 0.490977 0.837102 I\n0.282631 0.014358 0.977949 I\n",
"nsites": 68,
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"elements": [
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],
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"density": 4.507447403489668,
"density_atomic": 0.026680449767495045,
"volume": 2548.68267186578,
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"formula_full": "Te4 Mo12 Se28 I24",
"formula_reduced": "TeMo3Se7I6",
"formula_anonymous": "AB3C6D7",
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"spacegroup": 14
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{
"id": "mp-22596",
"created_at": "2022-09-04T14:48:27.329474Z",
"structure_string": "Ni3 Pb2 S2\n1.0\n4.881555 -2.837631 0.000000\n4.881555 2.837631 0.000000\n3.232050 0.000000 4.629858\nNi Pb S\n3 2 2\ndirect\n0.000000 0.000000 0.500000 Ni\n0.500000 0.000000 0.000000 Ni\n0.000000 0.500000 0.000000 Ni\n0.000000 0.000000 0.000000 Pb\n0.500000 0.500000 0.500000 Pb\n0.728857 0.728857 0.728857 S\n0.271143 0.271143 0.271143 S\n",
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"volume": 128.26606565014816,
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"formula_full": "Ni3 Pb2 S2",
"formula_reduced": "Ni3(PbS)2",
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"energy": -36.29092653,
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{
"id": "mp-1044682",
"created_at": "2022-09-04T14:48:30.203692Z",
"structure_string": "Ca2 Bi4 O8\n1.0\n6.112513 -3.523430 0.000000\n6.112513 3.523430 0.000000\n4.081505 0.000000 5.754883\nCa Bi O\n2 4 8\ndirect\n0.002145 0.002145 0.002145 Ca\n0.625270 0.625270 0.625270 Ca\n0.247699 0.247699 0.247699 Bi\n0.625842 0.118353 0.625842 Bi\n0.625842 0.625842 0.118353 Bi\n0.118353 0.625842 0.625842 Bi\n0.854111 0.383368 0.383368 O\n0.383368 0.383368 0.854111 O\n0.383368 0.854111 0.383368 O\n0.378915 0.378915 0.378915 O\n0.866297 0.866297 0.866297 O\n0.865827 0.407130 0.865827 O\n0.865827 0.865827 0.407130 O\n0.407130 0.865827 0.865827 O\n",
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"elements": [
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"volume": 247.8859647713479,
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"formula_full": "Ca2 Bi4 O8",
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{
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"structure_string": "Lu1 Re1 Tc2\n1.0\n0.000000 3.197655 3.197655\n3.197655 0.000000 3.197655\n3.197655 3.197655 0.000000\nLu Re Tc\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Lu\n0.500000 0.500000 0.500000 Re\n0.250000 0.250000 0.250000 Tc\n0.750000 0.750000 0.750000 Tc\n",
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{
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"structure_string": "Na20 Si4 As12\n1.0\n7.574758 0.000000 0.000000\n0.000000 8.260637 0.000000\n0.000000 8.151484 13.523314\nNa Si As\n20 4 12\ndirect\n0.505973 0.560789 0.756669 Na\n0.005973 0.439211 0.743331 Na\n0.494027 0.439211 0.243331 Na\n0.994027 0.560789 0.256669 Na\n0.967377 0.251653 0.583617 Na\n0.467377 0.748347 0.916383 Na\n0.032623 0.748347 0.416383 Na\n0.532623 0.251653 0.083617 Na\n0.482007 0.088110 0.586567 Na\n0.982007 0.911890 0.913433 Na\n0.517993 0.911890 0.413433 Na\n0.017993 0.088110 0.086567 Na\n0.337062 0.158034 0.918719 Na\n0.837062 0.841966 0.581281 Na\n0.662938 0.841966 0.081281 Na\n0.162938 0.158034 0.418719 Na\n0.150359 0.833732 0.741521 Na\n0.650359 0.166268 0.758479 Na\n0.849641 0.166268 0.258479 Na\n0.349641 0.833732 0.241521 Na\n0.140374 0.485701 0.084645 Si\n0.640374 0.514299 0.415355 Si\n0.859626 0.514299 0.915355 Si\n0.359626 0.485701 0.584645 Si\n0.238311 0.759569 0.580219 As\n0.738311 0.240431 0.919781 As\n0.761689 0.240431 0.419781 As\n0.261689 0.759569 0.080219 As\n0.265293 0.193091 0.724170 As\n0.765293 0.806909 0.775830 As\n0.734707 0.806909 0.275830 As\n0.234707 0.193091 0.224170 As\n0.183398 0.477227 0.933792 As\n0.683398 0.522773 0.566208 As\n0.816602 0.522773 0.066208 As\n0.316602 0.477227 0.433792 As\n",
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"volume": 846.1852149244673,
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"formula_full": "Na20 Si4 As12",
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{
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"structure_string": "Li2 Ho2 S4 O16\n1.0\n7.557158 0.000000 0.000000\n0.000000 7.557158 0.000000\n0.000000 0.000000 5.864853\nLi Ho S O\n2 2 4 16\ndirect\n0.000000 0.500000 0.750000 Li\n0.500000 0.000000 0.250000 Li\n0.000000 0.500000 0.250000 Ho\n0.500000 0.000000 0.750000 Ho\n0.777113 0.722887 0.750000 S\n0.222887 0.277113 0.750000 S\n0.722887 0.222887 0.250000 S\n0.277113 0.777113 0.250000 S\n0.912774 0.683149 0.566428 O\n0.087226 0.316851 0.566428 O\n0.587226 0.183149 0.066428 O\n0.412774 0.816851 0.066428 O\n0.683149 0.087226 0.433572 O\n0.316851 0.912774 0.433572 O\n0.816851 0.587226 0.933572 O\n0.183149 0.412774 0.933572 O\n0.596428 0.708588 0.655099 O\n0.403572 0.291412 0.655099 O\n0.903572 0.208588 0.155099 O\n0.096428 0.791412 0.155099 O\n0.291412 0.596428 0.344901 O\n0.708588 0.403572 0.344901 O\n0.208588 0.096428 0.844901 O\n0.791412 0.903572 0.844901 O\n",
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{
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"structure_string": "Ba6 B12 O24\n1.0\n7.641570 4.196184 2.812286\n-4.785187 4.250019 4.308613\n-2.704862 -10.545088 8.165336\nBa B O\n6 12 24\ndirect\n0.877759 0.667729 0.389652 Ba\n0.488107 0.167729 0.610348 Ba\n0.046957 0.239733 0.354443 Ba\n0.081786 0.483325 0.655195 Ba\n0.426590 0.983325 0.344805 Ba\n0.692514 0.739733 0.645557 Ba\n0.080725 0.803311 0.212721 B\n0.868005 0.303311 0.787279 B\n0.898791 0.075902 0.832524 B\n0.995161 0.798383 0.931284 B\n0.063877 0.298383 0.068716 B\n0.066267 0.575902 0.167476 B\n0.517927 0.611772 0.191598 B\n0.326328 0.111772 0.808402 B\n0.391726 0.827412 0.795521 B\n0.474934 0.563845 0.909565 B\n0.565369 0.063845 0.090435 B\n0.596205 0.327412 0.204479 B\n0.776914 0.172954 0.828842 O\n0.948072 0.672954 0.171158 O\n0.096119 0.963934 0.238858 O\n0.075823 0.193687 0.006411 O\n0.069412 0.693687 0.993589 O\n0.857261 0.463934 0.761142 O\n0.050528 0.400212 0.140209 O\n0.910319 0.900212 0.859791 O\n0.201589 0.679002 0.218813 O\n0.293475 0.131796 0.443320 O\n0.850155 0.631796 0.556680 O\n0.982776 0.179002 0.781187 O\n0.563609 0.760876 0.226154 O\n0.337455 0.260876 0.773846 O\n0.564291 0.475466 0.975112 O\n0.476738 0.448558 0.164111 O\n0.312627 0.948558 0.835889 O\n0.589178 0.975466 0.024888 O\n0.376944 0.657601 0.839840 O\n0.537103 0.157601 0.160160 O\n0.612967 0.982756 0.524103 O\n0.727747 0.363826 0.278420 O\n0.449327 0.863826 0.721580 O\n0.088863 0.482756 0.475897 O\n",
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"elements": [
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],
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"volume": 901.6672834282872,
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"formula_full": "Ba6 B12 O24",
"formula_reduced": "Ba(BO2)2",
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"updated_at": "2021-11-28T01:39:31.864000Z",
"spacegroup": 9
},
{
"id": "mp-24370",
"created_at": "2022-09-04T14:48:25.702573Z",
"structure_string": "H20 N8 Cl4 O16\n1.0\n2.726333 7.241209 0.000000\n-2.726333 7.241209 0.000000\n0.000000 5.529192 11.982965\nH N Cl O\n20 8 4 16\ndirect\n0.340325 0.345169 0.302849 H\n0.345169 0.340325 0.802849 H\n0.659675 0.654831 0.697151 H\n0.654831 0.659675 0.197151 H\n0.603254 0.190295 0.702403 H\n0.809705 0.396746 0.797597 H\n0.396746 0.809705 0.297597 H\n0.190295 0.603254 0.202403 H\n0.600341 0.228121 0.128671 H\n0.771879 0.399659 0.371329 H\n0.399659 0.771879 0.871329 H\n0.228121 0.600341 0.628671 H\n0.353487 0.325564 0.088833 H\n0.062245 0.504168 0.692966 H\n0.646513 0.674436 0.911167 H\n0.325564 0.353487 0.588833 H\n0.504168 0.062245 0.192966 H\n0.937755 0.495832 0.307034 H\n0.495832 0.937755 0.807034 H\n0.674436 0.646513 0.411167 H\n0.440511 0.248732 0.156775 N\n0.756388 0.573178 0.761827 N\n0.573178 0.756388 0.261827 N\n0.243612 0.426822 0.238173 N\n0.751268 0.559489 0.343225 N\n0.248732 0.440511 0.656775 N\n0.559489 0.751268 0.843225 N\n0.426822 0.243612 0.738173 N\n0.819107 0.970988 0.423704 Cl\n0.970988 0.819107 0.923704 Cl\n0.180893 0.029012 0.576297 Cl\n0.029012 0.180893 0.076297 Cl\n0.218373 0.079204 0.657816 O\n0.869945 0.081394 0.895445 O\n0.918606 0.130055 0.604555 O\n0.130055 0.918606 0.104555 O\n0.781627 0.920796 0.342184 O\n0.079204 0.218373 0.157816 O\n0.081394 0.869945 0.395445 O\n0.920796 0.781627 0.842184 O\n0.789610 0.843787 0.535043 O\n0.156213 0.210390 0.964957 O\n0.210390 0.156213 0.464957 O\n0.843787 0.789610 0.035043 O\n0.614062 0.260949 0.422177 O\n0.739051 0.385938 0.077823 O\n0.385938 0.739051 0.577823 O\n0.260949 0.614062 0.922177 O\n",
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],
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"density_atomic": 0.10145114851580682,
"volume": 473.13412122210974,
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"formula_full": "H20 N8 Cl4 O16",
"formula_reduced": "H5N2ClO4",
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"updated_at": "2021-11-28T01:39:27.685000Z",
"spacegroup": 15
},
{
"id": "mp-1521785",
"created_at": "2022-09-04T14:48:26.787222Z",
"structure_string": "Ba2 Ca2 Nd2 Sb2 O12\n1.0\n5.963137 0.003772 -0.031354\n-0.000968 6.025129 -0.015567\n-0.050121 -0.026700 8.517371\nBa Ca Nd Sb O\n2 2 2 2 12\ndirect\n0.506135 0.530003 0.250018 Ba\n0.493865 0.469997 0.749982 Ba\n0.991182 0.037545 0.254747 Ca\n0.008818 0.962455 0.745253 Ca\n0.000000 0.500000 -0.000000 Nd\n0.500000 -0.000000 0.500000 Nd\n0.500000 -0.000000 -0.000000 Sb\n0.000000 0.500000 0.500000 Sb\n0.229622 0.188607 0.937726 O\n0.271447 0.693432 0.524522 O\n0.770378 0.811393 0.062274 O\n0.728553 0.306568 0.475478 O\n0.305502 0.733226 0.962754 O\n0.178956 0.220187 0.555557 O\n0.694498 0.266774 0.037246 O\n0.821044 0.779813 0.444443 O\n0.394119 0.003501 0.228651 O\n0.060056 0.439718 0.270045 O\n0.605881 0.996499 0.771349 O\n0.939944 0.560282 0.729955 O\n",
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"volume": 306.0058953803975,
"volume_molar": 9.214052876852938,
"formula_full": "Ba2 Ca2 Nd2 Sb2 O12",
"formula_reduced": "BaCaNdSbO6",
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}
]
}