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{
"id": "mp-1216671",
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"structure_string": "Tm1 Cu1 Te2\n1.0\n-2.165452 -3.750819 -0.000070\n-4.331031 0.000073 -0.000070\n-0.000117 -0.000068 -6.840277\nTm Cu Te\n1 1 2\ndirect\n0.000001 0.000001 0.989225 Tm\n0.666680 0.666680 0.361266 Cu\n0.666682 0.666682 0.745789 Te\n0.333337 0.333337 0.261719 Te\n",
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{
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"structure_string": "Lu2 Ni1 Ge6\n1.0\n4.002394 0.000000 0.000000\n0.000000 3.982738 0.000000\n0.000000 -1.991369 10.574956\nLu Ni Ge\n2 1 6\ndirect\n0.500000 0.223334 0.446669 Lu\n0.500000 0.886153 0.772305 Lu\n0.000000 0.443206 0.886413 Ni\n0.500000 0.501827 0.003654 Ge\n0.500000 0.619910 0.239821 Ge\n0.000000 0.001862 0.003724 Ge\n0.000000 0.120840 0.241680 Ge\n0.000000 0.335835 0.671670 Ge\n0.000000 0.760032 0.520064 Ge\n",
"nsites": 9,
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"formula_full": "Lu2 Ni1 Ge6",
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{
"id": "mp-865924",
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"nsites": 4,
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"volume": 73.26104469921957,
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"formula_full": "Li1 Zr1 Au2",
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{
"id": "mp-1181702",
"created_at": "2022-09-04T14:40:28.061388Z",
"structure_string": "Cs6 H2 Se4 O16\n1.0\n6.502051 0.000000 0.000000\n0.000000 8.728884 0.000000\n0.000000 4.105084 10.265604\nCs H Se O\n6 2 4 16\ndirect\n0.250000 0.002547 0.262598 Cs\n0.750000 0.997453 0.737402 Cs\n0.250000 0.386245 0.448317 Cs\n0.750000 0.613755 0.551683 Cs\n0.250000 0.603675 0.051894 Cs\n0.750000 0.396325 0.948106 Cs\n0.250000 0.001847 0.774760 H\n0.750000 0.998153 0.225240 H\n0.250000 0.765853 0.678863 Se\n0.750000 0.234147 0.321137 Se\n0.250000 0.237211 0.823917 Se\n0.750000 0.762789 0.176083 Se\n0.037789 0.687772 0.766014 O\n0.537789 0.312228 0.233986 O\n0.962211 0.312228 0.233986 O\n0.462211 0.687772 0.766014 O\n0.250000 0.973271 0.647011 O\n0.750000 0.026729 0.352989 O\n0.250000 0.732717 0.539608 O\n0.750000 0.267283 0.460392 O\n0.036998 0.304803 0.737563 O\n0.536998 0.695197 0.262437 O\n0.963002 0.695197 0.262437 O\n0.463002 0.304803 0.737563 O\n0.250000 0.020067 0.863958 O\n0.750000 0.979933 0.136042 O\n0.250000 0.258236 0.966371 O\n0.750000 0.741764 0.033629 O\n",
"nsites": 28,
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],
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"formula_full": "Cs6 H2 Se4 O16",
"formula_reduced": "Cs3H(SeO4)2",
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"updated_at": "2021-11-28T01:34:49.362000Z",
"spacegroup": 11
},
{
"id": "mp-1516752",
"created_at": "2022-09-04T14:40:28.057235Z",
"structure_string": "Na1 Sr1 Nd1 W1 O6\n1.0\n0.000000 -4.072725 -4.072725\n4.072725 0.000000 -4.072725\n4.072725 -4.072725 0.000000\nNa Sr Nd W O\n1 1 1 1 6\ndirect\n0.000000 0.000000 0.000000 Na\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Nd\n0.500000 0.500000 0.500000 W\n0.737158 0.262842 0.262842 O\n0.262842 0.737158 0.737158 O\n0.737158 0.262842 0.737158 O\n0.262842 0.737158 0.262842 O\n0.737158 0.737158 0.262842 O\n0.262842 0.262842 0.737158 O\n",
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"elements": [
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"Nd",
"W",
"O"
],
"chemical_system": "Na-Nd-O-Sr-W",
"density": 6.571498561600052,
"density_atomic": 0.07401414811376755,
"volume": 135.10930348923216,
"volume_molar": 8.136472435977153,
"formula_full": "Na1 Sr1 Nd1 W1 O6",
"formula_reduced": "NaSrNdWO6",
"formula_anonymous": "ABCDE6",
"energy": -77.50751775,
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"updated_at": "2021-11-28T01:34:58.061000Z",
"spacegroup": 216
},
{
"id": "mp-1214858",
"created_at": "2022-09-04T14:40:28.055835Z",
"structure_string": "Ba16 Ca8 Mo8 N32\n1.0\n-9.976448 0.000000 0.000000\n0.000000 0.000000 -10.485238\n0.000000 -12.048760 0.000000\nBa Ca Mo N\n16 8 8 32\ndirect\n0.623092 0.966809 0.854843 Ba\n0.376908 0.033191 0.145157 Ba\n0.876908 0.466809 0.145157 Ba\n0.376908 0.533191 0.354843 Ba\n0.123092 0.533191 0.854843 Ba\n0.623092 0.466809 0.645157 Ba\n0.123092 0.033191 0.645157 Ba\n0.876908 0.966809 0.354843 Ba\n0.806834 0.765770 0.616721 Ba\n0.193166 0.234230 0.383279 Ba\n0.693166 0.265770 0.383279 Ba\n0.193166 0.734230 0.116721 Ba\n0.306834 0.734230 0.616721 Ba\n0.806834 0.265770 0.883279 Ba\n0.306834 0.234230 0.883279 Ba\n0.693166 0.765770 0.116721 Ba\n0.968182 0.881579 0.897612 Ca\n0.031818 0.118421 0.102388 Ca\n0.531818 0.381579 0.102388 Ca\n0.031818 0.618421 0.397612 Ca\n0.468181 0.618421 0.897612 Ca\n0.968182 0.381579 0.602388 Ca\n0.468181 0.118421 0.602388 Ca\n0.531818 0.881579 0.397612 Ca\n0.787111 0.594568 0.880322 Mo\n0.212889 0.405432 0.119678 Mo\n0.712889 0.094568 0.119678 Mo\n0.212889 0.905432 0.380322 Mo\n0.287111 0.905432 0.880322 Mo\n0.787111 0.094568 0.619678 Mo\n0.287111 0.405432 0.619678 Mo\n0.712889 0.594568 0.380322 Mo\n0.918960 0.670030 0.972844 N\n0.081040 0.329970 0.027156 N\n0.581040 0.170030 0.027156 N\n0.081040 0.829970 0.472844 N\n0.418960 0.829970 0.972844 N\n0.918960 0.170030 0.527156 N\n0.418960 0.329970 0.527156 N\n0.581040 0.670030 0.472844 N\n0.676126 0.713182 0.809057 N\n0.323874 0.286818 0.190943 N\n0.823874 0.213181 0.190943 N\n0.323874 0.786818 0.309057 N\n0.176126 0.786818 0.809057 N\n0.676126 0.213181 0.690943 N\n0.176126 0.286818 0.690943 N\n0.823874 0.713182 0.309057 N\n0.672664 0.992822 0.531535 N\n0.327336 0.007178 0.468465 N\n0.827336 0.492822 0.468465 N\n0.327336 0.507178 0.031535 N\n0.172664 0.507178 0.531535 N\n0.672664 0.492822 0.968465 N\n0.172664 0.007178 0.968465 N\n0.827336 0.992822 0.031535 N\n0.872104 0.989018 0.726105 N\n0.127896 0.010982 0.273895 N\n0.627896 0.489018 0.273895 N\n0.127896 0.510982 0.226105 N\n0.372104 0.510982 0.726105 N\n0.872104 0.489018 0.773895 N\n0.372104 0.010982 0.773895 N\n0.627896 0.989018 0.226105 N\n",
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"formula_full": "Ba16 Ca8 Mo8 N32",
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"spacegroup": 61
},
{
"id": "mp-1208680",
"created_at": "2022-09-04T14:40:28.051926Z",
"structure_string": "Sr4 Mn4 Ge8 O24\n1.0\n-5.091239 4.767350 1.347244\n-5.081109 -4.765099 -4.261182\n-5.097998 -4.766982 6.958885\nSr Mn Ge O\n4 4 8 24\ndirect\n0.190952 0.279632 0.529744 Sr\n0.191011 0.779585 0.029729 Sr\n0.809032 0.720389 0.470260 Sr\n0.809011 0.220429 0.970283 Sr\n0.593370 0.578448 0.827617 Mn\n0.406403 0.421695 0.172311 Mn\n0.593435 0.078061 0.327947 Mn\n0.406618 0.921851 0.672014 Mn\n0.122162 0.047347 0.266367 Ge\n0.122145 0.547342 0.766379 Ge\n0.877906 0.952652 0.733613 Ge\n0.877810 0.452626 0.233632 Ge\n0.686456 0.298191 0.579215 Ge\n0.686494 0.798249 0.079213 Ge\n0.313554 0.701756 0.420783 Ge\n0.313557 0.201759 0.920794 Ge\n0.875979 0.406624 0.424426 O\n0.876017 0.906687 0.924387 O\n0.124026 0.593388 0.575581 O\n0.124030 0.093319 0.075623 O\n0.168805 0.820954 0.303254 O\n0.168791 0.320964 0.803237 O\n0.831212 0.179045 0.696750 O\n0.831239 0.679038 0.196771 O\n0.301511 0.169281 0.308060 O\n0.301484 0.669333 0.808004 O\n0.698479 0.830715 0.691959 O\n0.698521 0.330660 0.192005 O\n0.522871 0.168256 0.529742 O\n0.522925 0.668306 0.029775 O\n0.477097 0.831746 0.470275 O\n0.477092 0.331697 0.970244 O\n0.886952 0.036726 0.356824 O\n0.886894 0.536737 0.856814 O\n0.113039 0.963296 0.643165 O\n0.113097 0.463249 0.143205 O\n0.606187 0.966398 0.146260 O\n0.606172 0.466354 0.646192 O\n0.393829 0.033573 0.853743 O\n0.393832 0.533641 0.353804 O\n",
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{
"id": "mp-569428",
"created_at": "2022-09-04T14:40:28.051439Z",
"structure_string": "Pr8 Fe56 B4\n1.0\n8.783147 0.000000 0.000000\n0.000000 8.783147 0.000000\n0.000000 0.000000 12.171503\nPr Fe B\n8 56 4\ndirect\n0.231104 0.768896 0.500000 Pr\n0.857615 0.142385 0.000000 Pr\n0.642385 0.642385 0.500000 Pr\n0.142385 0.857615 0.000000 Pr\n0.357615 0.357615 0.500000 Pr\n0.731104 0.731104 0.000000 Pr\n0.268896 0.268896 0.000000 Pr\n0.768896 0.231104 0.500000 Pr\n0.181942 0.818058 0.745672 Fe\n0.139606 0.536957 0.676608 Fe\n0.401846 0.598154 0.293769 Fe\n0.463043 0.860394 0.676608 Fe\n0.963043 0.639606 0.176608 Fe\n0.500000 0.000000 0.000000 Fe\n0.500000 0.500000 0.885698 Fe\n0.681942 0.681942 0.245672 Fe\n0.536957 0.139606 0.676608 Fe\n0.775369 0.432386 0.872371 Fe\n0.360394 0.036957 0.176608 Fe\n0.901846 0.901846 0.206231 Fe\n0.000000 0.000000 0.614302 Fe\n0.963043 0.639606 0.823392 Fe\n0.818058 0.181942 0.254328 Fe\n0.000000 0.000000 0.385698 Fe\n0.500000 0.500000 0.114302 Fe\n0.139606 0.536957 0.323392 Fe\n0.318058 0.318058 0.245672 Fe\n0.067614 0.275369 0.372371 Fe\n0.536957 0.139606 0.323392 Fe\n0.036957 0.360394 0.823392 Fe\n0.098154 0.098154 0.793769 Fe\n0.724631 0.932386 0.627629 Fe\n0.432386 0.775369 0.127629 Fe\n0.932386 0.724631 0.627629 Fe\n0.932386 0.724631 0.372371 Fe\n0.681942 0.681942 0.754328 Fe\n0.463043 0.860394 0.323392 Fe\n0.639606 0.963043 0.176608 Fe\n0.098154 0.098154 0.206231 Fe\n0.036957 0.360394 0.176608 Fe\n0.224631 0.567614 0.872371 Fe\n0.567614 0.224631 0.127629 Fe\n0.818058 0.181942 0.745672 Fe\n0.860394 0.463043 0.323392 Fe\n0.067614 0.275369 0.627629 Fe\n0.860394 0.463043 0.676608 Fe\n0.318058 0.318058 0.754328 Fe\n0.360394 0.036957 0.823392 Fe\n0.275369 0.067614 0.372371 Fe\n0.901846 0.901846 0.793769 Fe\n0.639606 0.963043 0.823392 Fe\n0.224631 0.567614 0.127629 Fe\n0.275369 0.067614 0.627629 Fe\n0.775369 0.432386 0.127629 Fe\n0.598154 0.401846 0.293769 Fe\n0.000000 0.500000 0.000000 Fe\n0.724631 0.932386 0.372371 Fe\n0.181942 0.818058 0.254328 Fe\n0.401846 0.598154 0.706231 Fe\n0.567614 0.224631 0.872371 Fe\n0.500000 0.000000 0.500000 Fe\n0.598154 0.401846 0.706231 Fe\n0.000000 0.500000 0.500000 Fe\n0.432386 0.775369 0.872371 Fe\n0.876677 0.876677 0.500000 B\n0.123323 0.123323 0.500000 B\n0.623323 0.376677 0.000000 B\n0.376677 0.623323 0.000000 B\n",
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{
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"structure_string": "Ba4 Li4 Ca4 V4 P8 O36\n1.0\n7.221444 0.000000 0.000000\n0.000000 7.441985 0.000000\n0.000000 2.881599 14.595580\nBa Li Ca V P O\n4 4 4 4 8 36\ndirect\n0.730950 0.627664 0.422664 Ba\n0.769050 0.627664 0.922664 Ba\n0.230950 0.372336 0.077336 Ba\n0.269050 0.372336 0.577336 Ba\n0.214474 0.903120 0.296718 Li\n0.285526 0.903120 0.796718 Li\n0.714474 0.096880 0.203282 Li\n0.785526 0.096880 0.703282 Li\n0.974997 0.808977 0.157286 Ca\n0.525003 0.808977 0.657286 Ca\n0.474997 0.191023 0.342714 Ca\n0.025003 0.191023 0.842714 Ca\n0.479427 0.838355 0.158983 V\n0.020573 0.838355 0.658983 V\n0.979427 0.161645 0.341017 V\n0.520573 0.161645 0.841017 V\n0.268713 0.875895 0.002856 P\n0.231287 0.875895 0.502856 P\n0.224192 0.534030 0.301120 P\n0.724192 0.465970 0.198880 P\n0.275808 0.534030 0.801120 P\n0.775808 0.465970 0.698880 P\n0.768713 0.124105 0.497144 P\n0.731287 0.124105 0.997144 P\n0.475992 0.974459 0.252095 O\n0.265365 0.991304 0.081385 O\n0.708469 0.993867 0.092563 O\n0.024008 0.974459 0.752095 O\n0.234635 0.991304 0.581385 O\n0.791531 0.993867 0.592563 O\n0.083789 0.772969 0.006149 O\n0.058442 0.637718 0.330088 O\n0.437780 0.745279 0.027679 O\n0.679259 0.660291 0.220100 O\n0.277918 0.653104 0.205058 O\n0.382998 0.502238 0.371334 O\n0.416211 0.772969 0.506149 O\n0.441558 0.637718 0.830088 O\n0.062220 0.745279 0.527679 O\n0.820741 0.660291 0.720100 O\n0.882998 0.497762 0.128666 O\n0.222082 0.653104 0.705058 O\n0.777918 0.346896 0.294942 O\n0.117002 0.502238 0.871334 O\n0.179259 0.339709 0.279900 O\n0.937780 0.254721 0.472321 O\n0.558442 0.362282 0.169912 O\n0.583789 0.227031 0.493851 O\n0.617002 0.497762 0.628666 O\n0.722082 0.346896 0.794942 O\n0.320741 0.339709 0.779900 O\n0.562220 0.254721 0.972321 O\n0.941558 0.362282 0.669912 O\n0.916211 0.227031 0.993851 O\n0.208469 0.006133 0.407437 O\n0.765365 0.008696 0.418615 O\n0.975992 0.025541 0.247905 O\n0.291531 0.006133 0.907437 O\n0.734635 0.008696 0.918615 O\n0.524008 0.025541 0.747905 O\n",
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],
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"density_atomic": 0.07649218286257325,
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"volume_molar": 7.872883913928104,
"formula_full": "Ba4 Li4 Ca4 V4 P8 O36",
"formula_reduced": "BaLiCaVP2O9",
"formula_anonymous": "ABCDE2F9",
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"energy_uncorrected": -429.22559829,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:03.802000Z",
"spacegroup": 14
},
{
"id": "mp-1201574",
"created_at": "2022-09-04T14:40:28.041590Z",
"structure_string": "In4 Hg12 P6 Cl18\n1.0\n10.941627 0.000000 0.000000\n0.000000 10.541113 0.000000\n0.000000 4.900271 9.931462\nIn Hg P Cl\n4 12 6 18\ndirect\n0.874771 0.359769 0.910216 In\n0.374771 0.640231 0.089784 In\n0.745324 0.692233 0.670191 In\n0.245324 0.307767 0.329809 In\n0.482350 0.171396 0.008149 Hg\n0.982350 0.828604 0.991851 Hg\n0.559735 0.279119 0.624338 Hg\n0.059735 0.720881 0.375662 Hg\n0.311025 0.511645 0.673626 Hg\n0.811025 0.488355 0.326374 Hg\n0.724857 0.869483 0.223934 Hg\n0.224857 0.130517 0.776066 Hg\n0.639948 0.145527 0.351706 Hg\n0.139948 0.854473 0.648294 Hg\n0.385223 0.880386 0.370588 Hg\n0.885223 0.119614 0.629412 Hg\n0.556869 0.017848 0.233479 P\n0.056869 0.982152 0.766521 P\n0.721909 0.262388 0.480668 P\n0.221909 0.737612 0.519332 P\n0.399274 0.274817 0.780062 P\n0.899274 0.725183 0.219938 P\n0.787046 0.135751 0.914685 Cl\n0.287046 0.864249 0.085315 Cl\n0.872039 0.879825 0.484797 Cl\n0.372039 0.120175 0.515203 Cl\n0.653276 0.468091 0.869987 Cl\n0.153276 0.531909 0.130013 Cl\n0.920609 0.634890 0.848281 Cl\n0.420609 0.365110 0.151719 Cl\n0.872777 0.487344 0.641045 Cl\n0.372777 0.512656 0.358955 Cl\n0.594660 0.654422 0.518117 Cl\n0.094660 0.345578 0.481883 Cl\n0.652106 0.878988 0.712797 Cl\n0.152106 0.121012 0.287203 Cl\n0.853681 0.301365 0.151798 Cl\n0.353681 0.698635 0.848202 Cl\n0.093690 0.308812 0.903184 Cl\n0.593690 0.691188 0.096816 Cl\n",
"nsites": 40,
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"elements": [
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"P",
"Cl"
],
"chemical_system": "Cl-Hg-In-P",
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"formula_full": "In4 Hg12 P6 Cl18",
"formula_reduced": "In2Hg6(PCl3)3",
"formula_anonymous": "A2B3C6D9",
"energy": -116.62557685,
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"updated_at": "2021-11-28T01:35:05.143000Z",
"spacegroup": 4
},
{
"id": "mp-755120",
"created_at": "2022-09-04T14:40:28.034617Z",
"structure_string": "Li4 Mn4 Sb2 O12\n1.0\n2.789335 -4.581736 0.000000\n2.789335 4.581736 0.000000\n0.000000 0.000000 10.291118\nLi Mn Sb O\n4 4 2 12\ndirect\n0.607204 0.107204 0.750000 Li\n0.892796 0.392796 0.250000 Li\n0.107204 0.607204 0.750000 Li\n0.392796 0.892796 0.250000 Li\n0.834263 0.165737 0.500000 Mn\n0.665737 0.334263 0.000000 Mn\n0.334263 0.665737 0.000000 Mn\n0.165737 0.834263 0.500000 Mn\n0.000000 0.000000 0.000000 Sb\n0.500000 0.500000 0.500000 Sb\n0.708693 0.044571 0.113815 O\n0.291307 0.955429 0.886185 O\n0.544571 0.208693 0.386185 O\n0.791307 0.455429 0.613815 O\n0.181774 0.181774 0.588717 O\n0.318226 0.318226 0.088717 O\n0.681774 0.681774 0.911283 O\n0.955429 0.291307 0.886185 O\n0.818226 0.818226 0.411283 O\n0.208693 0.544571 0.386185 O\n0.455429 0.791307 0.613815 O\n0.044571 0.708693 0.113815 O\n",
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"elements": [
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"O"
],
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"density": 4.311862831549734,
"density_atomic": 0.08363718157380672,
"volume": 263.0409058031901,
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"formula_full": "Li4 Mn4 Sb2 O12",
"formula_reduced": "Li2Mn2SbO6",
"formula_anonymous": "AB2C2D6",
"energy": -156.69856117999998,
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"updated_at": "2021-11-28T01:34:50.195000Z",
"spacegroup": 64
},
{
"id": "mp-1097528",
"created_at": "2022-09-04T14:40:28.034583Z",
"structure_string": "Be2 Cd1 Pt1\n1.0\n-4.461761 5.079083 7.169696\n4.461761 -5.079083 7.169696\n4.461761 5.079083 -7.169696\nBe Cd Pt\n2 1 1\ndirect\n0.000000 0.269552 0.269552 Be\n0.000000 0.730448 0.730448 Be\n0.000000 0.000000 0.000000 Cd\n0.000000 0.500000 0.500000 Pt\n",
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],
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"density": 0.8317131725565189,
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"volume": 649.9086929154695,
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"formula_full": "Be2 Cd1 Pt1",
"formula_reduced": "Be2CdPt",
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"total_magnetization": 3.5e-06,
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"updated_at": "2021-11-28T01:34:49.371000Z",
"spacegroup": 71
}
]
}