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{
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{
"id": "mp-15898",
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"structure_string": "Dy4 Co6 Si10\n1.0\n5.699662 5.373519 0.000000\n-5.699662 5.373519 0.000000\n0.000000 2.623288 4.812223\nDy Co Si\n4 6 10\ndirect\n0.869247 0.597847 0.763746 Dy\n0.402153 0.130753 0.736254 Dy\n0.130753 0.402153 0.236254 Dy\n0.597847 0.869247 0.263746 Dy\n0.538511 0.262209 0.126012 Co\n0.996499 0.003501 0.250000 Co\n0.262209 0.538511 0.626012 Co\n0.461489 0.737791 0.873988 Co\n0.737791 0.461489 0.373988 Co\n0.003501 0.996499 0.750000 Co\n0.770313 0.229687 0.750000 Si\n0.229687 0.770313 0.250000 Si\n0.511100 0.488900 0.750000 Si\n0.488900 0.511100 0.250000 Si\n0.214775 0.785225 0.750000 Si\n0.785225 0.214775 0.250000 Si\n0.063034 0.262264 0.835356 Si\n0.262264 0.063034 0.335356 Si\n0.936966 0.737736 0.164644 Si\n0.737736 0.936966 0.664644 Si\n",
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},
{
"id": "mp-1095667",
"created_at": "2022-09-04T14:40:26.713037Z",
"structure_string": "Tm4 Al4 Pd4\n1.0\n4.402929 0.000000 0.000000\n0.000000 6.832596 0.000000\n0.000000 0.000000 7.744161\nTm Al Pd\n4 4 4\ndirect\n0.250000 0.032102 0.321479 Tm\n0.250000 0.532102 0.178521 Tm\n0.750000 0.967898 0.678521 Tm\n0.750000 0.467898 0.821479 Tm\n0.250000 0.142849 0.940021 Al\n0.250000 0.642849 0.559979 Al\n0.750000 0.857151 0.059979 Al\n0.750000 0.357151 0.440021 Al\n0.250000 0.270287 0.621772 Pd\n0.250000 0.770287 0.878228 Pd\n0.750000 0.729713 0.378228 Pd\n0.750000 0.229713 0.121772 Pd\n",
"nsites": 12,
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"elements": [
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"Al",
"Pd"
],
"chemical_system": "Al-Pd-Tm",
"density": 8.619792128138533,
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"volume": 232.97096464365578,
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"formula_full": "Tm4 Al4 Pd4",
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"formula_anonymous": "ABC",
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"updated_at": "2021-11-28T01:34:49.346000Z",
"spacegroup": 62
},
{
"id": "mp-14890",
"created_at": "2022-09-04T14:40:26.707083Z",
"structure_string": "Rb36 Fe8 S28\n1.0\n13.270987 0.000000 0.000000\n0.000000 13.270987 0.000000\n0.000000 0.000000 13.270987\nRb Fe S\n36 8 28\ndirect\n0.956550 0.290424 0.324184 Rb\n0.558114 0.441886 0.941886 Rb\n0.441886 0.941886 0.558114 Rb\n0.058114 0.058114 0.058114 Rb\n0.764437 0.735563 0.264437 Rb\n0.735563 0.264437 0.764437 Rb\n0.264437 0.764437 0.735563 Rb\n0.235563 0.235563 0.235563 Rb\n0.586094 0.913906 0.086094 Rb\n0.913906 0.086094 0.586094 Rb\n0.086094 0.586094 0.913906 Rb\n0.413906 0.413906 0.413906 Rb\n0.324184 0.956550 0.290424 Rb\n0.824184 0.543450 0.709576 Rb\n0.675816 0.456550 0.209576 Rb\n0.543450 0.709576 0.824184 Rb\n0.209576 0.675816 0.456550 Rb\n0.709576 0.824184 0.543450 Rb\n0.941886 0.558114 0.441886 Rb\n0.290424 0.324184 0.956550 Rb\n0.456550 0.209576 0.675816 Rb\n0.043450 0.790424 0.175816 Rb\n0.790424 0.175816 0.043450 Rb\n0.175816 0.043450 0.790424 Rb\n0.666303 0.999102 0.797800 Rb\n0.166303 0.500898 0.202200 Rb\n0.333697 0.499102 0.702200 Rb\n0.500898 0.202200 0.166303 Rb\n0.702200 0.333697 0.499102 Rb\n0.202200 0.166303 0.500898 Rb\n0.999102 0.797800 0.666303 Rb\n0.797800 0.666303 0.999102 Rb\n0.499102 0.702200 0.333697 Rb\n0.000898 0.297800 0.833697 Rb\n0.297800 0.833697 0.000898 Rb\n0.833697 0.000898 0.297800 Rb\n0.099392 0.400608 0.599392 Fe\n0.400608 0.599392 0.099392 Fe\n0.599392 0.099392 0.400608 Fe\n0.900608 0.900608 0.900608 Fe\n0.427576 0.072424 0.927576 Fe\n0.072424 0.927576 0.427576 Fe\n0.927576 0.427576 0.072424 Fe\n0.572424 0.572424 0.572424 Fe\n0.202020 0.297980 0.702020 S\n0.297980 0.702020 0.202020 S\n0.702020 0.202020 0.297980 S\n0.797980 0.797980 0.797980 S\n0.421458 0.947964 0.813242 S\n0.921458 0.552036 0.186758 S\n0.578542 0.447964 0.686758 S\n0.552036 0.186758 0.921458 S\n0.686758 0.578542 0.447964 S\n0.186758 0.921458 0.552036 S\n0.947964 0.813242 0.421458 S\n0.813242 0.421458 0.947964 S\n0.447964 0.686758 0.578542 S\n0.052036 0.313242 0.078542 S\n0.313242 0.078542 0.052036 S\n0.078542 0.052036 0.313242 S\n0.588772 0.937015 0.336933 S\n0.088772 0.562985 0.663067 S\n0.911228 0.062985 0.836933 S\n0.562985 0.663067 0.088772 S\n0.163067 0.411228 0.437015 S\n0.663067 0.088772 0.562985 S\n0.937015 0.336933 0.588772 S\n0.336933 0.588772 0.937015 S\n0.437015 0.163067 0.411228 S\n0.062985 0.836933 0.911228 S\n0.836933 0.911228 0.062985 S\n0.411228 0.437015 0.163067 S\n",
"nsites": 72,
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"elements": [
"Rb",
"Fe",
"S"
],
"chemical_system": "Fe-Rb-S",
"density": 3.141241136815749,
"density_atomic": 0.03080511434548777,
"volume": 2337.274232859529,
"volume_molar": 19.54915892361264,
"formula_full": "Rb36 Fe8 S28",
"formula_reduced": "Rb9Fe2S7",
"formula_anonymous": "A2B7C9",
"energy": -290.19286113,
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"updated_at": "2021-11-28T01:34:59.051000Z",
"spacegroup": 198
},
{
"id": "mp-1217494",
"created_at": "2022-09-04T14:40:26.705802Z",
"structure_string": "U11 Se20\n1.0\n10.722515 0.000000 0.000000\n0.000000 10.722515 0.000000\n0.000000 0.000000 6.693604\nU Se\n11 20\ndirect\n0.839132 0.649891 0.250515 U\n0.841661 0.348340 0.750496 U\n0.158339 0.651660 0.750496 U\n0.160868 0.350109 0.250515 U\n0.651660 0.841661 0.750496 U\n0.649891 0.160868 0.250515 U\n0.350109 0.839132 0.250515 U\n0.348340 0.158339 0.750496 U\n0.500000 0.500000 0.636524 U\n0.000000 0.000000 0.860616 U\n0.000000 0.000000 0.361043 U\n0.290398 0.588800 0.384707 Se\n0.290426 0.411885 0.877376 Se\n0.709574 0.588115 0.877376 Se\n0.709602 0.411200 0.384707 Se\n0.588115 0.290426 0.877376 Se\n0.588800 0.709602 0.384707 Se\n0.411200 0.290398 0.384707 Se\n0.411885 0.709574 0.877376 Se\n0.209086 0.912655 0.618116 Se\n0.209403 0.087553 0.119410 Se\n0.790597 0.912447 0.119410 Se\n0.790914 0.087345 0.618116 Se\n0.912447 0.209403 0.119410 Se\n0.912655 0.790914 0.618116 Se\n0.087345 0.209086 0.618116 Se\n0.087553 0.790597 0.119410 Se\n0.000000 0.500000 0.500039 Se\n0.000000 0.500000 0.001631 Se\n0.500000 0.000000 0.001631 Se\n0.500000 0.000000 0.500039 Se\n",
"nsites": 31,
"nelements": 2,
"elements": [
"U",
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],
"chemical_system": "Se-U",
"density": 9.057082532388856,
"density_atomic": 0.040281752192381594,
"volume": 769.5792340895977,
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"formula_full": "U11 Se20",
"formula_reduced": "U11Se20",
"formula_anonymous": "A11B20",
"energy": -239.75252064,
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"updated_at": "2021-11-28T01:34:51.170000Z",
"spacegroup": 75
},
{
"id": "mp-763790",
"created_at": "2022-09-04T14:40:26.702433Z",
"structure_string": "Mn4 P12 O36\n1.0\n0.699302 7.264372 -0.175236\n-7.451360 -0.992407 6.088144\n6.997290 -1.077875 7.367366\nMn P O\n4 12 36\ndirect\n0.158914 0.865241 0.047470 Mn\n0.840941 0.634724 0.452523 Mn\n0.159299 0.365490 0.547446 Mn\n0.840713 0.134642 0.952602 Mn\n0.569387 0.330473 0.476905 P\n0.569072 0.830358 0.976967 P\n0.430904 0.669643 0.522999 P\n0.430611 0.169514 0.023078 P\n0.808585 0.892194 0.225805 P\n0.808839 0.392260 0.725820 P\n0.191156 0.107717 0.774202 P\n0.191363 0.607792 0.274166 P\n0.814156 0.118717 0.444346 P\n0.813921 0.618660 0.944369 P\n0.186088 0.881357 0.555632 P\n0.185900 0.381284 0.055639 P\n0.319696 0.050677 0.092612 O\n0.320002 0.550784 0.592495 O\n0.680030 0.949231 0.907495 O\n0.680321 0.449319 0.407420 O\n0.358951 0.309189 0.452453 O\n0.358661 0.809143 0.952442 O\n0.641285 0.690879 0.547561 O\n0.641040 0.190790 0.047607 O\n0.962451 0.938731 0.133696 O\n0.962781 0.438809 0.633807 O\n0.037244 0.061187 0.866267 O\n0.037477 0.561286 0.366255 O\n0.977460 0.240018 0.428124 O\n0.977187 0.740043 0.928132 O\n0.022841 0.759974 0.571851 O\n0.022578 0.259993 0.071908 O\n0.614754 0.852167 0.133468 O\n0.615090 0.352271 0.633401 O\n0.384978 0.147676 0.866602 O\n0.385220 0.647840 0.366516 O\n0.623093 0.185821 0.430953 O\n0.622833 0.685738 0.930995 O\n0.377148 0.814252 0.568996 O\n0.376928 0.314153 0.069027 O\n0.188895 0.968155 0.442765 O\n0.188758 0.468088 0.942761 O\n0.811261 0.031878 0.557207 O\n0.811121 0.531877 0.057232 O\n0.776156 0.031998 0.301520 O\n0.776205 0.532012 0.801522 O\n0.223780 0.967949 0.698479 O\n0.223897 0.468021 0.198460 O\n0.182326 0.225993 0.690410 O\n0.182428 0.726047 0.190402 O\n0.817584 0.773959 0.309563 O\n0.817690 0.273987 0.809629 O\n",
"nsites": 52,
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"volume": 705.1092296823465,
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"formula_full": "Mn4 P12 O36",
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{
"id": "mp-1234721",
"created_at": "2022-09-04T14:40:26.701529Z",
"structure_string": "Mg1 V2 Zn2 Si2 O10\n1.0\n3.844127 -0.019858 4.161867\n-3.359679 6.499275 -0.043037\n0.259318 0.047990 8.156769\nMg V Zn Si O\n1 2 2 2 10\ndirect\n0.080597 0.800099 0.994028 Mg\n0.439761 0.493034 0.549616 V\n0.552368 0.018884 0.464503 V\n0.384379 0.227479 0.261180 Zn\n0.733262 0.733723 0.706702 Zn\n0.564064 0.252907 0.814442 Si\n0.427183 0.755278 0.176354 Si\n0.773670 0.145913 0.583759 O\n0.523612 0.441526 0.748786 O\n0.326772 0.917020 0.339895 O\n0.472880 0.597413 0.283831 O\n0.107141 0.665103 0.189570 O\n0.888986 0.872007 0.852870 O\n0.807261 0.333605 0.865027 O\n0.105245 0.060865 0.095847 O\n0.449782 0.751058 0.644484 O\n0.517342 0.263132 0.423363 O\n",
"nsites": 17,
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"elements": [
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],
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"formula_full": "Mg1 V2 Zn2 Si2 O10",
"formula_reduced": "MgV2Zn2(SiO5)2",
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"spacegroup": 1
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{
"id": "mp-22221",
"created_at": "2022-09-04T14:40:26.698966Z",
"structure_string": "Mn1 Cu2 Sn1\n1.0\n0.000000 3.121470 3.121470\n3.121470 0.000000 3.121470\n3.121470 3.121470 0.000000\nMn Cu Sn\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Mn\n0.250000 0.250000 0.250000 Cu\n0.750000 0.750000 0.750000 Cu\n0.000000 0.000000 0.000000 Sn\n",
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"formula_full": "Mn1 Cu2 Sn1",
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{
"id": "mp-1211283",
"created_at": "2022-09-04T14:40:26.696453Z",
"structure_string": "Li2 B8 H8\n1.0\n5.619877 0.000000 0.000000\n0.000000 5.619877 0.000000\n-2.809938 -2.809938 5.372947\nLi B H\n2 8 8\ndirect\n0.250000 0.750000 0.500000 Li\n0.750000 0.250000 0.500000 Li\n0.223338 0.223338 0.244824 B\n0.021486 0.021486 0.244824 B\n0.978514 0.776662 0.755176 B\n0.776662 0.978514 0.755176 B\n0.810293 0.810293 0.939476 B\n0.129183 0.129183 0.939476 B\n0.870817 0.189707 0.060524 B\n0.189707 0.870817 0.060524 B\n0.408159 0.408159 0.416816 H\n0.008657 0.008657 0.416816 H\n0.991343 0.591841 0.583184 H\n0.591841 0.991343 0.583184 H\n0.636776 0.636776 0.885943 H\n0.249167 0.249167 0.885943 H\n0.750833 0.363224 0.114057 H\n0.363224 0.750833 0.114057 H\n",
"nsites": 18,
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"elements": [
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"volume": 169.69387910140088,
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"formula_full": "Li2 B8 H8",
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},
{
"id": "mp-1097534",
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"structure_string": "Nb1 Tc2 Sn1\n1.0\n-4.849941 5.504747 7.823783\n4.849941 -5.504747 7.823783\n4.849941 5.504747 -7.823783\nNb Tc Sn\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Nb\n0.000000 0.229099 0.229099 Tc\n0.000000 0.770901 0.770901 Tc\n0.000000 0.500000 0.500000 Sn\n",
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]
}