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{
"id": "mp-1198128",
"created_at": "2022-09-04T14:42:53.310843Z",
"structure_string": "Sm20 Sn16\n1.0\n-8.189220 0.000000 0.000000\n0.000000 0.000000 -8.364556\n0.000000 -15.883322 0.000000\nSm Sn\n20 16\ndirect\n0.367255 0.834276 0.879124 Sm\n0.867255 0.665724 0.620876 Sm\n0.632745 0.165724 0.379124 Sm\n0.132745 0.334276 0.120876 Sm\n0.632745 0.165724 0.120876 Sm\n0.132745 0.334276 0.379124 Sm\n0.367255 0.834276 0.620876 Sm\n0.867255 0.665724 0.879124 Sm\n0.520383 0.319464 0.900491 Sm\n0.020383 0.180536 0.599509 Sm\n0.479617 0.680536 0.400491 Sm\n0.979617 0.819464 0.099509 Sm\n0.479617 0.680536 0.099509 Sm\n0.979617 0.819464 0.400491 Sm\n0.520383 0.319464 0.599509 Sm\n0.020383 0.180536 0.900491 Sm\n0.197215 0.502046 0.750000 Sm\n0.697215 0.997954 0.750000 Sm\n0.802785 0.497954 0.250000 Sm\n0.302785 0.002046 0.250000 Sm\n0.293296 0.033350 0.041394 Sn\n0.793296 0.466650 0.458606 Sn\n0.706704 0.966650 0.541394 Sn\n0.206704 0.533350 0.958606 Sn\n0.706704 0.966650 0.958606 Sn\n0.206704 0.533350 0.541394 Sn\n0.293296 0.033350 0.458606 Sn\n0.793296 0.466650 0.041394 Sn\n0.566031 0.618916 0.750000 Sn\n0.066031 0.881084 0.750000 Sn\n0.433969 0.381084 0.250000 Sn\n0.933969 0.118916 0.250000 Sn\n0.325707 0.144309 0.750000 Sn\n0.825707 0.355691 0.750000 Sn\n0.674293 0.855691 0.250000 Sn\n0.174293 0.644309 0.250000 Sn\n",
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"elements": [
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"spacegroup": 62
},
{
"id": "mp-1207962",
"created_at": "2022-09-04T14:42:54.444956Z",
"structure_string": "Tm4 Mn2 C8\n1.0\n-2.493762 3.766732 4.683734\n2.493762 -3.766732 4.683734\n2.493762 3.766732 -4.683734\nTm Mn C\n4 2 8\ndirect\n0.507871 0.354315 0.153556 Tm\n0.492129 0.645685 0.846444 Tm\n0.200758 0.854315 0.346444 Tm\n0.799242 0.145685 0.653556 Tm\n0.000000 0.250000 0.250000 Mn\n0.000000 0.750000 0.750000 Mn\n0.252190 0.079447 0.172742 C\n0.747810 0.920553 0.827258 C\n0.906705 0.579447 0.327258 C\n0.093295 0.420553 0.672742 C\n0.473827 0.129765 0.344063 C\n0.526173 0.870235 0.655937 C\n0.785702 0.629765 0.155937 C\n0.214298 0.370235 0.844063 C\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "C-Mn-Tm",
"density": 8.31950095401036,
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"volume": 175.9834949382432,
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"formula_full": "Tm4 Mn2 C8",
"formula_reduced": "Tm2MnC4",
"formula_anonymous": "AB2C4",
"energy": -114.07550193,
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"updated_at": "2021-11-28T01:36:03.675000Z",
"spacegroup": 72
},
{
"id": "mp-1225090",
"created_at": "2022-09-04T14:42:54.446713Z",
"structure_string": "Fe4 Ni4 S8\n1.0\n-4.009961 4.021161 5.705615\n4.009961 -4.021161 5.705615\n4.009961 4.021161 -5.705615\nFe Ni S\n4 4 8\ndirect\n0.256946 0.750229 0.506717 Fe\n0.756488 0.249771 0.506717 Fe\n0.156623 0.155043 0.311666 Fe\n0.156623 0.844957 0.001580 Fe\n0.830211 0.828015 0.002196 Ni\n0.832169 0.829058 0.661227 Ni\n0.832169 0.170942 0.003112 Ni\n0.174181 0.171985 0.002196 Ni\n0.135392 0.857131 0.278260 S\n0.592187 0.863894 0.728293 S\n0.137353 0.864444 0.722831 S\n0.137353 0.414522 0.272910 S\n0.864400 0.136106 0.728293 S\n0.421129 0.142869 0.278260 S\n0.858388 0.135556 0.272910 S\n0.858388 0.585478 0.722831 S\n",
"nsites": 16,
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"elements": [
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"Ni",
"S"
],
"chemical_system": "Fe-Ni-S",
"density": 3.224799901404431,
"density_atomic": 0.04347763552100497,
"volume": 368.0052930263436,
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"formula_full": "Fe4 Ni4 S8",
"formula_reduced": "FeNiS2",
"formula_anonymous": "ABC2",
"energy": -96.78290086,
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"spacegroup": 44
},
{
"id": "mp-534904",
"created_at": "2022-09-04T14:42:53.183819Z",
"structure_string": "Ba6 La6 Mg6 Ti3 W3 O36\n1.0\n5.689115 0.000000 0.000000\n-2.844555 4.927107 0.000000\n0.000126 -0.002547 27.861599\nBa La Mg Ti W O\n6 6 6 3 3 36\ndirect\n0.332832 0.666197 0.215175 Ba\n0.666674 0.333346 0.043237 Ba\n0.999948 0.999960 0.872047 Ba\n0.000052 0.000040 0.127953 Ba\n0.333326 0.666654 0.956763 Ba\n0.667168 0.333803 0.784825 Ba\n0.334676 0.668007 0.696549 La\n0.667059 0.333437 0.539329 La\n0.997626 0.997721 0.376108 La\n0.002374 0.002279 0.623892 La\n0.332941 0.666563 0.460671 La\n0.665324 0.331993 0.303451 La\n0.999366 0.999384 0.255223 Mg\n0.333426 0.666765 0.085875 Mg\n0.000634 0.000616 0.744777 Mg\n0.666574 0.333235 0.914125 Mg\n0.665973 0.332702 0.419867 Mg\n0.334027 0.667298 0.580133 Mg\n0.668247 0.334955 0.662718 Ti\n0.000000 0.000000 0.500000 Ti\n0.331753 0.665045 0.337282 Ti\n0.666588 0.333252 0.171545 W\n0.000000 0.000000 0.000000 W\n0.333412 0.666748 0.828455 W\n0.987757 0.494013 0.130780 O\n0.824822 0.650050 0.212793 O\n0.824879 0.174255 0.212695 O\n0.506405 0.494042 0.130736 O\n0.506337 0.012490 0.130684 O\n0.348842 0.174193 0.212628 O\n0.320943 0.160417 0.959282 O\n0.160454 0.320942 0.040740 O\n0.160398 0.839550 0.040740 O\n0.839602 0.160450 0.959260 O\n0.839546 0.679058 0.959260 O\n0.679057 0.839583 0.040718 O\n0.651158 0.825807 0.787372 O\n0.493663 0.987510 0.869316 O\n0.493595 0.505958 0.869264 O\n0.175121 0.825745 0.787305 O\n0.175178 0.349950 0.787207 O\n0.012243 0.505987 0.869220 O\n0.997856 0.499823 0.622689 O\n0.835553 0.669915 0.700106 O\n0.836045 0.166452 0.699899 O\n0.503174 0.499634 0.622605 O\n0.503212 0.005622 0.622404 O\n0.330995 0.166191 0.699801 O\n0.164077 0.328342 0.539423 O\n0.328578 0.164266 0.460798 O\n0.164164 0.835570 0.539277 O\n0.835836 0.164430 0.460723 O\n0.835923 0.671658 0.460577 O\n0.671422 0.835734 0.539202 O\n0.496788 0.994378 0.377596 O\n0.669005 0.833809 0.300199 O\n0.496826 0.500366 0.377395 O\n0.163955 0.833548 0.300101 O\n0.164447 0.330085 0.299894 O\n0.002144 0.500177 0.377311 O\n",
"nsites": 60,
"nelements": 6,
"elements": [
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"La",
"Mg",
"Ti",
"W",
"O"
],
"chemical_system": "Ba-La-Mg-O-Ti-W",
"density": 6.536661868991321,
"density_atomic": 0.07682605035560111,
"volume": 780.9850919353635,
"volume_molar": 7.838670258493833,
"formula_full": "Ba6 La6 Mg6 Ti3 W3 O36",
"formula_reduced": "Ba2La2Mg2TiWO12",
"formula_anonymous": "ABC2D2E2F12",
"energy": -487.15891506,
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"spacegroup": 164
},
{
"id": "mp-582227",
"created_at": "2022-09-04T14:42:53.596869Z",
"structure_string": "Eu1 Mn2 Sb2\n1.0\n2.244045 -3.886801 0.000000\n2.244045 3.886801 0.000000\n0.000000 0.000000 7.742922\nEu Mn Sb\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Eu\n0.666667 0.333333 0.382353 Mn\n0.333333 0.666667 0.617647 Mn\n0.666667 0.333333 0.740172 Sb\n0.333333 0.666667 0.259828 Sb\n",
"nsites": 5,
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"elements": [
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],
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"density": 6.21285605061525,
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"volume": 135.06995258040627,
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"formula_full": "Eu1 Mn2 Sb2",
"formula_reduced": "Eu(MnSb)2",
"formula_anonymous": "AB2C2",
"energy": -38.34375278,
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"updated_at": "2021-11-28T01:36:00.745000Z",
"spacegroup": 164
},
{
"id": "mp-1519543",
"created_at": "2022-09-04T14:42:53.616673Z",
"structure_string": "Ba1 Na1 Eu1 Mn1 O6\n1.0\n0.000000 -4.069583 -4.069583\n4.069583 0.000000 -4.069583\n4.069583 -4.069583 -0.000000\nBa Na Eu Mn O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.500000 0.500000 0.500000 Na\n0.750000 0.750000 0.750000 Eu\n0.000000 -0.000000 -0.000000 Mn\n0.768981 0.231019 0.231019 O\n0.231019 0.768981 0.768981 O\n0.768981 0.231019 0.768981 O\n0.231019 0.768981 0.231019 O\n0.768981 0.768981 0.231019 O\n0.231019 0.231019 0.768981 O\n",
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],
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"density": 5.706268275920321,
"density_atomic": 0.07418571265454624,
"volume": 134.79684486642432,
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"formula_full": "Ba1 Na1 Eu1 Mn1 O6",
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"spacegroup": 216
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{
"id": "mp-685340",
"created_at": "2022-09-04T14:42:53.192463Z",
"structure_string": "Cu8 Sn30 S64\n1.0\n6.444934 0.004081 3.727559\n2.152133 6.087152 3.727604\n-0.042975 -0.030001 59.715469\nCu Sn S\n8 30 64\ndirect\n0.232787 0.231499 0.038027 Cu\n0.270672 0.236752 0.156978 Cu\n0.264474 0.250881 0.279221 Cu\n0.251089 0.250534 0.405980 Cu\n0.250667 0.250060 0.531152 Cu\n0.250463 0.249847 0.656230 Cu\n0.249531 0.249033 0.781550 Cu\n0.248975 0.248649 0.906716 Cu\n0.121669 0.630987 0.077045 Sn\n0.630820 0.122480 0.077035 Sn\n0.630820 0.630418 0.077035 Sn\n0.627963 0.115080 0.203741 Sn\n0.616659 0.631491 0.140045 Sn\n0.627963 0.627031 0.203741 Sn\n0.120675 0.629242 0.327605 Sn\n0.655944 0.635254 0.259194 Sn\n0.628327 0.121455 0.327515 Sn\n0.628327 0.630098 0.327515 Sn\n0.115463 0.628311 0.453489 Sn\n0.628316 0.115426 0.453474 Sn\n0.629399 0.630518 0.388696 Sn\n0.114988 0.628409 0.578524 Sn\n0.628316 0.628465 0.453474 Sn\n0.628428 0.628422 0.514341 Sn\n0.628255 0.114974 0.578531 Sn\n0.115008 0.628226 0.703568 Sn\n0.628255 0.628523 0.578531 Sn\n0.628366 0.628385 0.639358 Sn\n0.628128 0.114961 0.703569 Sn\n0.112024 0.628173 0.828954 Sn\n0.628128 0.628361 0.703569 Sn\n0.628047 0.628118 0.764465 Sn\n0.628112 0.112019 0.828946 Sn\n0.628112 0.628297 0.828946 Sn\n0.095975 0.626393 0.956405 Sn\n0.626155 0.096417 0.956350 Sn\n0.620428 0.620643 0.892286 Sn\n0.626155 0.626630 0.956350 Sn\n0.380332 0.380310 0.047060 S\n0.380332 0.862882 0.047060 S\n0.378169 0.378692 0.108056 S\n0.863399 0.380061 0.047060 S\n0.383875 0.874729 0.108333 S\n0.380103 0.376261 0.172686 S\n0.875108 0.876070 0.046594 S\n0.380103 0.862145 0.172686 S\n0.869942 0.390825 0.108666 S\n0.379386 0.379414 0.232723 S\n0.869681 0.377386 0.171943 S\n0.869942 0.869906 0.108666 S\n0.371566 0.872455 0.235441 S\n0.377650 0.379731 0.297466 S\n0.853871 0.878400 0.173666 S\n0.859867 0.370720 0.235120 S\n0.377650 0.862892 0.297466 S\n0.378210 0.376715 0.358545 S\n0.868782 0.376131 0.297370 S\n0.859867 0.888456 0.235120 S\n0.381347 0.872853 0.359118 S\n0.377443 0.377876 0.422100 S\n0.873029 0.873826 0.297415 S\n0.871636 0.382825 0.359126 S\n0.377097 0.376861 0.483648 S\n0.377443 0.867881 0.422100 S\n0.867850 0.377816 0.422065 S\n0.871636 0.872530 0.359126 S\n0.377048 0.874400 0.484269 S\n0.376933 0.377119 0.547048 S\n0.874374 0.377583 0.484261 S\n0.874066 0.873941 0.422257 S\n0.376914 0.376729 0.608704 S\n0.376933 0.869565 0.547048 S\n0.869417 0.376975 0.547079 S\n0.874374 0.873954 0.484261 S\n0.376358 0.874519 0.609325 S\n0.376769 0.376941 0.672090 S\n0.376816 0.376575 0.733754 S\n0.874485 0.377008 0.609308 S\n0.874372 0.874308 0.547127 S\n0.376769 0.869572 0.672090 S\n0.869418 0.376816 0.672119 S\n0.874485 0.874042 0.609308 S\n0.376988 0.874259 0.734312 S\n0.378240 0.378396 0.797042 S\n0.874371 0.874329 0.672121 S\n0.378068 0.377936 0.858257 S\n0.378240 0.867025 0.797042 S\n0.874199 0.377593 0.734298 S\n0.866921 0.378268 0.797068 S\n0.874199 0.873824 0.734298 S\n0.381950 0.874136 0.858722 S\n0.379521 0.379659 0.922208 S\n0.874112 0.382552 0.858704 S\n0.874473 0.874352 0.797103 S\n0.378065 0.378140 0.983207 S\n0.379521 0.863158 0.922208 S\n0.863093 0.379574 0.922220 S\n0.874112 0.873706 0.858704 S\n0.367950 0.887614 0.982103 S\n0.872548 0.872291 0.922859 S\n0.887350 0.368597 0.982077 S\n0.887350 0.887439 0.982077 S\n",
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],
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"volume": 2343.6451151394126,
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"formula_full": "Cu8 Sn30 S64",
"formula_reduced": "Cu4Sn15S32",
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"energy": -480.62020179,
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"spacegroup": 8
},
{
"id": "mp-1222904",
"created_at": "2022-09-04T14:42:53.472675Z",
"structure_string": "La4 Y4 C12\n1.0\n-4.273001 4.273001 4.273001\n4.273001 -4.273001 4.273001\n4.273001 4.273001 -4.273001\nLa Y C\n4 4 12\ndirect\n0.892938 0.892938 0.892938 La\n0.607062 0.500000 0.000000 La\n0.000000 0.607062 0.500000 La\n0.500000 0.000000 0.607062 La\n0.100817 0.500000 0.000000 Y\n0.399183 0.399183 0.399183 Y\n0.000000 0.100817 0.500000 Y\n0.500000 0.000000 0.100817 Y\n0.750000 0.445547 0.695547 C\n0.250000 0.054453 0.804453 C\n0.250000 0.210792 0.960792 C\n0.750000 0.289208 0.539208 C\n0.054453 0.804453 0.250000 C\n0.445547 0.695547 0.750000 C\n0.289208 0.539208 0.750000 C\n0.210792 0.960792 0.250000 C\n0.695547 0.750000 0.445547 C\n0.804453 0.250000 0.054453 C\n0.960792 0.250000 0.210792 C\n0.539208 0.750000 0.289208 C\n",
"nsites": 20,
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"density": 5.615602799447447,
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"formula_full": "La4 Y4 C12",
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