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{
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{
"id": "mp-1395111",
"created_at": "2022-09-04T14:43:14.487515Z",
"structure_string": "U4 Ga20 Ni11\n1.0\n2.061216 10.370101 0.000000\n-2.061216 10.370101 0.000000\n0.000000 8.707676 12.607091\nU Ga Ni\n4 20 11\ndirect\n0.884099 0.884099 0.830720 U\n0.774764 0.774764 0.322891 U\n0.229779 0.229779 0.677882 U\n0.115901 0.115901 0.169280 U\n0.937292 0.937292 0.296985 Ga\n0.704131 0.704131 0.999880 Ga\n0.402383 0.402383 0.496394 Ga\n0.750442 0.750442 0.798010 Ga\n0.112279 0.112279 0.951653 Ga\n0.254554 0.254554 0.202247 Ga\n0.375763 0.375763 0.693455 Ga\n0.300950 0.300950 0.001329 Ga\n0.603188 0.603188 0.505053 Ga\n0.067356 0.067356 0.706084 Ga\n0.542863 0.542863 0.122667 Ga\n0.008037 0.008037 0.411789 Ga\n0.200027 0.200027 0.497584 Ga\n0.457137 0.457137 0.877333 Ga\n0.997986 0.997986 0.589959 Ga\n0.805134 0.805134 0.502496 Ga\n0.892668 0.892668 0.049348 Ga\n0.630103 0.630103 0.305295 Ga\n0.392307 0.392307 0.192155 Ga\n0.611889 0.611889 0.810143 Ga\n0.868693 0.868693 0.606783 Ni\n0.496946 0.496946 0.691906 Ni\n0.135938 0.135938 0.393968 Ni\n0.026249 0.026249 0.889371 Ni\n0.500000 0.500000 0.000000 Ni\n0.347077 0.347077 0.387354 Ni\n0.978211 0.978211 0.112836 Ni\n0.658802 0.658802 0.613807 Ni\n0.755495 0.755495 0.114049 Ni\n0.508123 0.508123 0.309885 Ni\n0.250026 0.250026 0.887239 Ni\n",
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"spacegroup": 8
},
{
"id": "mp-865459",
"created_at": "2022-09-04T14:43:23.221929Z",
"structure_string": "Lu2 Ag1 Ru1\n1.0\n0.000000 3.434379 3.434379\n3.434379 0.000000 3.434379\n3.434379 3.434379 0.000000\nLu Ag Ru\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Lu\n0.750000 0.750000 0.750000 Lu\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Ru\n",
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"density": 11.454785182574772,
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"volume": 81.01671978523204,
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"formula_full": "Lu2 Ag1 Ru1",
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"updated_at": "2021-11-28T01:36:08.051000Z",
"spacegroup": 225
},
{
"id": "mp-1401213",
"created_at": "2022-09-04T14:43:14.403565Z",
"structure_string": "Mg2 Ti4 O8\n1.0\n1.455962 7.495073 0.000000\n-1.455962 7.495073 0.000000\n0.000000 6.144521 7.420735\nMg Ti O\n2 4 8\ndirect\n0.664202 0.664202 0.320051 Mg\n0.335798 0.335798 0.679949 Mg\n0.370139 0.370139 0.949027 Ti\n0.850527 0.850527 0.319310 Ti\n0.149473 0.149473 0.680690 Ti\n0.629861 0.629861 0.050973 Ti\n0.152000 0.152000 0.887060 O\n0.533311 0.533311 0.767966 O\n0.466689 0.466689 0.232034 O\n0.848000 0.848000 0.112940 O\n0.832867 0.832867 0.837545 O\n0.211063 0.211063 0.423107 O\n0.167133 0.167133 0.162455 O\n0.788937 0.788937 0.576893 O\n",
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"elements": [
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],
"chemical_system": "Mg-O-Ti",
"density": 3.7738138020363676,
"density_atomic": 0.0864420802602487,
"volume": 161.9581569283224,
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"formula_full": "Mg2 Ti4 O8",
"formula_reduced": "MgTi2O4",
"formula_anonymous": "AB2C4",
"energy": -117.61609615,
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"updated_at": "2021-11-28T01:36:13.453000Z",
"spacegroup": 12
},
{
"id": "mp-1040852",
"created_at": "2022-09-04T14:43:14.411211Z",
"structure_string": "La1 Cr1 Sn1 O6\n1.0\n5.500231 0.000000 0.000000\n-2.728238 4.802404 0.000000\n-2.740392 -1.617759 4.527238\nLa Cr Sn O\n1 1 1 6\ndirect\n0.985719 0.242443 0.248175 La\n0.495346 0.004764 0.501370 Cr\n0.491028 0.500495 0.997838 Sn\n0.408248 0.675539 0.253082 O\n0.497643 0.800353 0.770190 O\n0.516432 0.209659 0.216883 O\n0.012719 0.809528 0.269201 O\n0.962700 0.203631 0.689625 O\n0.528516 0.293353 0.711809 O\n",
"nsites": 9,
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"elements": [
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],
"chemical_system": "Cr-La-O-Sn",
"density": 5.632259156522234,
"density_atomic": 0.07526092671252854,
"volume": 119.58396465641431,
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"formula_full": "La1 Cr1 Sn1 O6",
"formula_reduced": "LaCrSnO6",
"formula_anonymous": "ABCD6",
"energy": -68.87445095,
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"spacegroup": 1
},
{
"id": "mp-684120",
"created_at": "2022-09-04T14:43:14.412580Z",
"structure_string": "Li4 Cu4 P8 O28\n1.0\n13.348586 0.000000 0.000000\n0.000000 4.913351 0.000000\n0.000000 4.499472 8.243317\nLi Cu P O\n4 4 8 28\ndirect\n0.370782 0.969505 0.361344 Li\n0.870782 0.030495 0.138656 Li\n0.129218 0.969505 0.861344 Li\n0.629218 0.030495 0.638656 Li\n0.848706 0.065922 0.739075 Cu\n0.348706 0.934078 0.760925 Cu\n0.651294 0.065922 0.239075 Cu\n0.151294 0.934078 0.260925 Cu\n0.831369 0.746051 0.531382 P\n0.168631 0.253949 0.468618 P\n0.974107 0.516036 0.776822 P\n0.025893 0.483964 0.223178 P\n0.474107 0.483964 0.723178 P\n0.668631 0.746051 0.031382 P\n0.331369 0.253949 0.968618 P\n0.525893 0.516036 0.276822 P\n0.948638 0.684517 0.581991 O\n0.577505 0.609254 0.696556 O\n0.716177 0.845680 0.151381 O\n0.216177 0.154320 0.348619 O\n0.283823 0.154320 0.848619 O\n0.321651 0.022499 0.144562 O\n0.457711 0.227481 0.671591 O\n0.889132 0.265859 0.857875 O\n0.077505 0.390746 0.803444 O\n0.110868 0.734141 0.142125 O\n0.542289 0.772519 0.328409 O\n0.285349 0.574198 0.927717 O\n0.051362 0.315483 0.418009 O\n0.178349 0.022499 0.644562 O\n0.785349 0.425802 0.572283 O\n0.389132 0.734141 0.642125 O\n0.714651 0.425802 0.072283 O\n0.957711 0.772519 0.828409 O\n0.042289 0.227481 0.171591 O\n0.783823 0.845680 0.651381 O\n0.821651 0.977501 0.355438 O\n0.610868 0.265859 0.357875 O\n0.678349 0.977501 0.855438 O\n0.422495 0.390746 0.303444 O\n0.448638 0.315483 0.918009 O\n0.214651 0.574198 0.427717 O\n0.922495 0.609254 0.196556 O\n0.551362 0.684517 0.081991 O\n",
"nsites": 44,
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"elements": [
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"O"
],
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"density": 3.0029570235675243,
"density_atomic": 0.08138373571130302,
"volume": 540.6485659012214,
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"formula_full": "Li4 Cu4 P8 O28",
"formula_reduced": "LiCuP2O7",
"formula_anonymous": "ABC2D7",
"energy": -303.2810335,
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"spacegroup": 14
},
{
"id": "mp-555898",
"created_at": "2022-09-04T14:43:14.413767Z",
"structure_string": "K4 Cr6 Cl4 F12\n1.0\n11.451857 0.000000 0.000000\n0.000000 6.659149 0.000000\n0.000000 4.111398 6.394672\nK Cr Cl F\n4 6 4 12\ndirect\n0.050177 0.303419 0.358310 K\n0.949823 0.696581 0.641690 K\n0.449823 0.303419 0.858310 K\n0.550177 0.696581 0.141690 K\n0.246766 0.838831 0.778238 Cr\n0.746766 0.161169 0.721762 Cr\n0.000000 0.000000 0.000000 Cr\n0.253234 0.838831 0.278238 Cr\n0.753234 0.161169 0.221762 Cr\n0.500000 0.000000 0.500000 Cr\n0.329825 0.331637 0.474356 Cl\n0.170175 0.331637 0.974356 Cl\n0.829825 0.668363 0.025644 Cl\n0.670175 0.668363 0.525644 Cl\n0.687434 0.143386 0.982772 F\n0.091121 0.739790 0.247478 F\n0.083907 0.943374 0.794058 F\n0.908879 0.260210 0.752522 F\n0.916093 0.056626 0.205942 F\n0.583907 0.056626 0.705942 F\n0.591121 0.260210 0.252522 F\n0.408879 0.739790 0.747478 F\n0.812566 0.143386 0.482772 F\n0.416093 0.943374 0.294058 F\n0.187434 0.856614 0.517228 F\n0.312566 0.856614 0.017228 F\n",
"nsites": 26,
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"elements": [
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"density": 2.8540690330708385,
"density_atomic": 0.0533163519267746,
"volume": 487.65527010754136,
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"formula_full": "K4 Cr6 Cl4 F12",
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"energy": -161.86401664,
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{
"id": "mp-1235627",
"created_at": "2022-09-04T14:43:14.419242Z",
"structure_string": "Li1 La4 Ga2 Fe2 O12\n1.0\n-5.754105 0.038441 0.064562\n0.063018 -0.066531 -5.597364\n0.056686 -8.103389 -0.101057\nLi La Ga Fe O\n1 4 2 2 12\ndirect\n0.106968 0.825805 0.565918 Li\n0.446121 0.493473 0.739135 La\n0.918309 0.051320 0.778579 La\n0.551273 0.521993 0.242440 La\n0.043935 0.005620 0.241919 La\n0.001718 0.527571 0.994103 Ga\n0.516321 0.998194 0.491008 Ga\n0.995360 0.457267 0.481200 Fe\n0.484384 0.010852 0.999311 Fe\n0.517514 0.915792 0.754326 O\n0.028321 0.606250 0.751973 O\n0.478618 0.093447 0.247291 O\n0.971969 0.420829 0.229381 O\n0.691726 0.286952 0.549859 O\n0.206916 0.229994 0.955819 O\n0.281444 0.728640 0.051223 O\n0.803454 0.807266 0.447661 O\n0.324693 0.685021 0.453423 O\n0.788673 0.809845 0.040503 O\n0.701070 0.310144 0.949957 O\n0.200735 0.154204 0.543304 O\n",
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"formula_full": "Li1 La4 Ga2 Fe2 O12",
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{
"id": "mp-1102148",
"created_at": "2022-09-04T14:43:14.417194Z",
"structure_string": "Cs2 As2 O8\n1.0\n-3.917288 3.917288 -4.009992\n3.917288 -3.917288 -4.009992\n-3.917288 -3.917288 4.009992\nCs As O\n2 2 8\ndirect\n0.250000 0.750000 0.500000 Cs\n0.500000 0.500000 0.000000 Cs\n0.750000 0.250000 0.500000 As\n0.000000 0.000000 0.000000 As\n0.720467 0.255074 0.744613 O\n0.029533 0.274147 0.034607 O\n0.510460 0.975853 0.255387 O\n0.239540 0.994926 0.965393 O\n0.744926 0.489540 0.465393 O\n0.005074 0.970467 0.244613 O\n0.024147 0.279533 0.534607 O\n0.725853 0.760460 0.755387 O\n",
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"formula_full": "Cs2 As2 O8",
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"formula_anonymous": "ABC4",
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"spacegroup": 122
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{
"id": "mp-1173871",
"created_at": "2022-09-04T14:43:14.424356Z",
"structure_string": "Na4 S2 O8\n1.0\n5.098518 -0.072543 0.384050\n-2.648742 8.235586 2.191891\n0.225353 1.564335 6.203230\nNa S O\n4 2 8\ndirect\n0.071208 0.927182 0.516560 Na\n0.430567 0.674477 0.785623 Na\n0.748260 0.977880 0.948089 Na\n0.725628 0.253476 0.361274 Na\n0.231658 0.632653 0.334203 S\n0.765450 0.381902 0.792520 S\n0.120829 0.772924 0.301257 O\n0.129011 0.533086 0.210650 O\n0.535680 0.689080 0.306497 O\n0.600909 0.342524 0.640517 O\n0.724209 0.514345 0.852992 O\n0.765747 0.221502 0.006478 O\n0.675103 0.968214 0.619581 O\n0.109740 0.476755 0.635558 O\n",
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"volume": 239.45526874719292,
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"formula_full": "Na4 S2 O8",
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{
"id": "mp-1235391",
"created_at": "2022-09-04T14:43:14.426633Z",
"structure_string": "Li1 Sm4 Tm4 O12\n1.0\n6.123307 0.045404 -0.080110\n0.065342 8.375574 -0.055030\n-0.075169 -0.037175 5.718024\nLi Sm Tm O\n1 4 4 12\ndirect\n0.253606 0.852183 0.872496 Li\n0.065831 0.265342 0.984643 Sm\n0.447530 0.760272 0.458617 Sm\n0.566690 0.261636 0.534303 Sm\n0.898024 0.712739 0.014436 Sm\n0.012279 0.003081 0.483799 Tm\n0.998443 0.502742 0.503117 Tm\n0.546415 0.029335 0.012248 Tm\n0.482453 0.500435 0.001572 Tm\n0.079871 0.753300 0.648931 O\n0.166667 0.547069 0.174379 O\n0.222399 0.922123 0.188425 O\n0.289658 0.413018 0.696920 O\n0.320706 0.059295 0.700234 O\n0.434358 0.255200 0.151609 O\n0.539316 0.756337 0.860323 O\n0.721307 0.908468 0.293775 O\n0.677347 0.563679 0.323490 O\n0.812310 0.091395 0.789491 O\n0.801972 0.447811 0.820706 O\n0.923235 0.246104 0.351070 O\n",
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"elements": [
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"formula_full": "Li1 Sm4 Tm4 O12",
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},
{
"id": "mp-17194",
"created_at": "2022-09-04T14:43:14.431069Z",
"structure_string": "Er2 Cu2 W4 O16\n1.0\n5.984533 0.000000 0.000000\n0.000000 5.081661 0.000000\n0.000000 4.591694 9.979072\nEr Cu W O\n2 2 4 16\ndirect\n0.334064 0.000000 0.750000 Er\n0.665936 0.000000 0.250000 Er\n0.716131 0.500000 0.750000 Cu\n0.283869 0.500000 0.250000 Cu\n0.169015 0.762183 0.488960 W\n0.830985 0.237817 0.511040 W\n0.169015 0.237817 0.011040 W\n0.830985 0.762183 0.988960 W\n0.360990 0.731289 0.363483 O\n0.360990 0.268711 0.136517 O\n0.639010 0.268711 0.636517 O\n0.639010 0.731289 0.863483 O\n0.910370 0.161712 0.889298 O\n0.910370 0.838288 0.610702 O\n0.089630 0.838288 0.110702 O\n0.089630 0.161712 0.389298 O\n0.634334 0.216520 0.387795 O\n0.634334 0.783480 0.112205 O\n0.365666 0.783480 0.612205 O\n0.365666 0.216520 0.887795 O\n0.885428 0.660597 0.402764 O\n0.114572 0.339403 0.597236 O\n0.885428 0.339403 0.097236 O\n0.114572 0.660597 0.902764 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
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"W",
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],
"chemical_system": "Cu-Er-O-W",
"density": 7.950176371928906,
"density_atomic": 0.07908336308980306,
"volume": 303.47723038468683,
"volume_molar": 7.614927495131389,
"formula_full": "Er2 Cu2 W4 O16",
"formula_reduced": "ErCu(WO4)2",
"formula_anonymous": "ABC2D8",
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},
{
"id": "mp-1359927",
"created_at": "2022-09-04T14:43:14.440064Z",
"structure_string": "Al16 O24\n1.0\n-5.592100 0.000000 0.000000\n2.524008 5.312732 0.000000\n-0.805915 -2.831077 -13.883414\nAl O\n16 24\ndirect\n0.919394 0.122324 0.092536 Al\n0.967244 0.754001 0.267378 Al\n0.631966 0.480218 0.427100 Al\n0.409715 0.139406 0.121249 Al\n0.749870 0.229763 0.284455 Al\n0.269227 0.321051 0.261675 Al\n0.382708 0.927164 0.442227 Al\n0.128846 0.769889 0.817990 Al\n0.295734 0.152045 0.619716 Al\n0.109139 0.406500 0.448840 Al\n0.220535 0.643957 0.655101 Al\n0.681744 0.691508 0.607551 Al\n0.049548 0.211936 0.849367 Al\n0.614709 0.639621 0.842143 Al\n0.000314 0.649141 0.051759 Al\n0.519451 0.039777 0.939059 Al\n0.391456 0.047504 0.250742 O\n0.078317 0.503696 0.262965 O\n0.352357 0.901096 0.052189 O\n0.919225 0.049092 0.254094 O\n0.124525 0.363044 0.581499 O\n0.756591 0.319917 0.103801 O\n0.475792 0.863542 0.565715 O\n0.747948 0.199752 0.414609 O\n0.626396 0.503775 0.279841 O\n0.927690 0.819486 0.126217 O\n0.600681 0.401015 0.560070 O\n0.902698 0.632123 0.930609 O\n0.250743 0.346055 0.114644 O\n0.443302 0.673345 0.412662 O\n0.391267 0.273033 0.890821 O\n0.511268 0.571616 0.719521 O\n0.024592 0.839854 0.593332 O\n0.282252 0.207139 0.408819 O\n0.414570 0.753981 0.894780 O\n0.003024 0.687417 0.407598 O\n0.911883 0.942922 0.793014 O\n0.866253 0.133913 0.960065 O\n0.022715 0.477921 0.769996 O\n0.355177 0.969712 0.725775 O\n",
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"elements": [
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"O"
],
"chemical_system": "Al-O",
"density": 3.283864580384104,
"density_atomic": 0.09697747659581855,
"volume": 412.4669088546351,
"volume_molar": 6.209834459911757,
"formula_full": "Al16 O24",
"formula_reduced": "Al2O3",
"formula_anonymous": "A2B3",
"energy": -278.17157726,
"energy_per_atom": -6.9542894314999995,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:11.804000Z",
"spacegroup": 1
}
]
}