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{
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{
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{
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{
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"structure_string": "Nd2 Cd2 In2\n1.0\n2.474473 -4.285913 0.000000\n2.474473 4.285913 0.000000\n0.000000 0.000000 7.766282\nNd Cd In\n2 2 2\ndirect\n0.000000 0.000000 0.261402 Nd\n0.000000 0.000000 0.738598 Nd\n0.333333 0.666667 0.474302 Cd\n0.666667 0.333333 0.525698 Cd\n0.666667 0.333333 0.947810 In\n0.333333 0.666667 0.052190 In\n",
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{
"id": "mp-1233894",
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"structure_string": "Sm8 Mg1 Ti4 O20\n1.0\n7.883604 0.000000 -0.284797\n0.000000 3.740593 0.000000\n-0.587969 0.000000 15.976164\nSm Mg Ti O\n8 1 4 20\ndirect\n0.154742 0.250000 0.058911 Sm\n0.081988 0.250000 0.740649 Sm\n0.390012 0.750000 0.228625 Sm\n0.330821 0.750000 0.590718 Sm\n0.622137 0.250000 0.408618 Sm\n0.597376 0.250000 0.754454 Sm\n0.881919 0.750000 0.229456 Sm\n0.830347 0.750000 0.927506 Sm\n0.933740 0.750000 0.420043 Mg\n0.213529 0.250000 0.408978 Ti\n0.346753 0.750000 0.910147 Ti\n0.626065 0.250000 0.068285 Ti\n0.811220 0.750000 0.613256 Ti\n0.124821 0.750000 0.162567 O\n0.171408 0.750000 0.455921 O\n0.051811 0.750000 0.645101 O\n0.137876 0.750000 0.977752 O\n0.366819 0.250000 0.323810 O\n0.207007 0.750000 0.815811 O\n0.407510 0.250000 0.496415 O\n0.421325 0.250000 0.142066 O\n0.379516 0.250000 0.951239 O\n0.333811 0.250000 0.675454 O\n0.659865 0.750000 0.326483 O\n0.605206 0.750000 0.036915 O\n0.557325 0.750000 0.849519 O\n0.756946 0.750000 0.498854 O\n0.770264 0.250000 0.174493 O\n0.603107 0.750000 0.665276 O\n0.855576 0.250000 0.015912 O\n0.943801 0.250000 0.373705 O\n0.822344 0.250000 0.649622 O\n0.861349 0.250000 0.832606 O\n",
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{
"id": "mp-1095610",
"created_at": "2022-09-04T14:40:53.961349Z",
"structure_string": "Zr4 Ge4 Pt4\n1.0\n4.015791 0.000000 0.000000\n0.000000 6.730099 0.000000\n0.000000 0.000000 7.755971\nZr Ge Pt\n4 4 4\ndirect\n0.250000 0.027449 0.317283 Zr\n0.250000 0.527449 0.182717 Zr\n0.750000 0.972551 0.682717 Zr\n0.750000 0.472551 0.817283 Zr\n0.250000 0.254845 0.621424 Ge\n0.250000 0.754845 0.878576 Ge\n0.750000 0.745155 0.378576 Ge\n0.750000 0.245155 0.121424 Ge\n0.250000 0.145212 0.936866 Pt\n0.250000 0.645212 0.563134 Pt\n0.750000 0.854788 0.063134 Pt\n0.750000 0.354788 0.436866 Pt\n",
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{
"id": "mp-755253",
"created_at": "2022-09-04T14:40:53.966529Z",
"structure_string": "Li2 Zr2 O4\n1.0\n-2.177346 2.177346 4.475215\n2.177346 -2.177346 4.475215\n2.177346 2.177346 -4.475215\nLi Zr O\n2 2 4\ndirect\n0.500000 0.500000 0.000000 Li\n0.250000 0.750000 0.500000 Li\n0.000000 0.000000 0.000000 Zr\n0.750000 0.250000 0.500000 Zr\n0.255998 0.255998 0.000000 O\n0.744002 0.744002 0.000000 O\n0.494002 0.994002 0.500000 O\n0.005998 0.505998 0.500000 O\n",
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{
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"structure_string": "Na12 Zr8 Si8 P4 O48\n1.0\n-9.160232 0.000000 0.000000\n4.577698 7.944731 0.000000\n-0.253973 -5.115403 -15.497336\nNa Zr Si P O\n12 8 8 4 48\ndirect\n0.461454 0.734491 0.187218 Na\n0.178391 0.235513 0.458137 Na\n0.126117 0.755479 0.272288 Na\n0.874254 0.472646 0.124782 Na\n0.918650 0.232157 0.713954 Na\n0.632134 0.013905 0.380015 Na\n0.681766 0.737409 0.957509 Na\n0.327466 0.277926 0.037394 Na\n0.379391 0.977102 0.629455 Na\n0.133402 0.516615 0.880535 Na\n0.827739 0.773564 0.537649 Na\n0.569490 0.259038 0.791474 Na\n0.919066 0.068188 0.281222 Zr\n0.181578 0.825678 0.028441 Zr\n0.416871 0.571325 0.779210 Zr\n0.328887 0.678070 0.470328 Zr\n0.682644 0.327357 0.528667 Zr\n0.578568 0.428136 0.221775 Zr\n0.831909 0.179692 0.970976 Zr\n0.076081 0.932538 0.719373 Zr\n0.162311 0.409426 0.119847 Si\n0.622340 0.667371 0.375682 Si\n0.914207 0.385311 0.366531 Si\n0.590683 0.118305 0.130149 Si\n0.660548 0.909187 0.617974 Si\n0.126681 0.169070 0.875607 Si\n0.413754 0.884685 0.868184 Si\n0.089596 0.618189 0.631190 Si\n0.875879 0.830326 0.126914 P\n0.337940 0.089401 0.380859 P\n0.374558 0.330495 0.625085 P\n0.839283 0.591735 0.879666 P\n0.844148 0.953179 0.044964 O\n0.589042 0.588411 0.290304 O\n0.355459 0.426453 0.145549 O\n0.079855 0.341471 0.026844 O\n0.342836 0.451491 0.543017 O\n0.173876 0.598133 0.112046 O\n0.040606 0.277589 0.192801 O\n0.792288 0.855650 0.375794 O\n0.086150 0.092352 0.788581 O\n0.932172 0.217761 0.361238 O\n0.103668 0.535751 0.394730 O\n0.849826 0.916987 0.645347 O\n0.715854 0.194332 0.057093 O\n0.027275 0.801875 0.122630 O\n0.676335 0.036955 0.220838 O\n0.828932 0.457909 0.272888 O\n0.456805 0.693718 0.374428 O\n0.788097 0.314452 0.439133 O\n0.577102 0.841744 0.525272 O\n0.403618 0.960814 0.103205 O\n0.566814 0.278394 0.139494 O\n0.676270 0.098822 0.611330 O\n0.536803 0.779385 0.691014 O\n0.710534 0.656145 0.124637 O\n0.297336 0.356471 0.875735 O\n0.454324 0.207520 0.310818 O\n0.318775 0.908454 0.386876 O\n0.436115 0.721548 0.860457 O\n0.601786 0.036054 0.898477 O\n0.418938 0.153037 0.468338 O\n0.212269 0.687162 0.557974 O\n0.528676 0.303659 0.624640 O\n0.173202 0.538322 0.723701 O\n0.328534 0.963369 0.776801 O\n0.960972 0.195270 0.875490 O\n0.286360 0.805216 0.941038 O\n0.161704 0.085532 0.355416 O\n0.900357 0.463258 0.605461 O\n0.072341 0.782777 0.640047 O\n0.917319 0.898240 0.210330 O\n0.211840 0.154076 0.623227 O\n0.957854 0.710619 0.811180 O\n0.821655 0.410343 0.887611 O\n0.655083 0.540438 0.463875 O\n0.915623 0.655613 0.967323 O\n0.660849 0.583458 0.852150 O\n0.409576 0.399377 0.708004 O\n0.159761 0.041635 0.963114 O\n",
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{
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{
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"structure_string": "Nd8 H24 Se28 O80\n1.0\n7.447734 0.000000 0.000000\n0.000000 10.827264 0.000000\n0.000000 0.000000 23.842403\nNd H Se O\n8 24 28 80\ndirect\n0.044214 0.931458 0.516204 Nd\n0.955786 0.068542 0.016204 Nd\n0.544214 0.568542 0.016204 Nd\n0.455786 0.431458 0.516204 Nd\n0.954164 0.838340 0.692662 Nd\n0.045836 0.161660 0.192662 Nd\n0.454164 0.661660 0.192662 Nd\n0.545836 0.338340 0.692662 Nd\n0.486024 0.846085 0.332961 H\n0.513976 0.153915 0.832961 H\n0.986024 0.653915 0.832961 H\n0.013976 0.346085 0.332961 H\n0.282108 0.159278 0.320304 H\n0.717892 0.840722 0.820304 H\n0.782108 0.340722 0.820304 H\n0.217892 0.659278 0.320304 H\n0.812653 0.032457 0.413717 H\n0.187347 0.967543 0.913717 H\n0.312653 0.467543 0.913717 H\n0.687347 0.532457 0.413717 H\n0.823823 0.888453 0.400413 H\n0.176177 0.111547 0.900413 H\n0.323823 0.611547 0.900413 H\n0.676177 0.388453 0.400413 H\n0.130351 0.688492 0.444840 H\n0.869649 0.311508 0.944840 H\n0.630351 0.811508 0.944840 H\n0.369649 0.188492 0.444840 H\n0.926852 0.712550 0.439895 H\n0.073148 0.287450 0.939895 H\n0.426852 0.787450 0.939895 H\n0.573148 0.212550 0.439895 H\n0.932988 0.282044 0.491392 Se\n0.067012 0.717956 0.991392 Se\n0.432988 0.217956 0.991392 Se\n0.567012 0.782044 0.491392 Se\n0.206535 0.208579 0.594478 Se\n0.793465 0.791421 0.094478 Se\n0.706535 0.291421 0.094478 Se\n0.293465 0.708579 0.594478 Se\n0.704851 0.063563 0.607470 Se\n0.295149 0.936437 0.107470 Se\n0.204851 0.436437 0.107470 Se\n0.795149 0.563563 0.607470 Se\n0.438726 0.003957 0.714196 Se\n0.561274 0.996043 0.214196 Se\n0.938726 0.496043 0.214196 Se\n0.061274 0.503957 0.714196 Se\n0.963520 0.174037 0.735480 Se\n0.036480 0.825963 0.235480 Se\n0.463520 0.325963 0.235480 Se\n0.536480 0.674037 0.735480 Se\n0.235858 0.319405 0.819369 Se\n0.764142 0.680595 0.319369 Se\n0.735858 0.180595 0.319369 Se\n0.264142 0.819405 0.819369 Se\n0.254604 0.970757 0.371804 Se\n0.745396 0.029243 0.871804 Se\n0.754604 0.529243 0.871804 Se\n0.245396 0.470757 0.371804 Se\n0.896426 0.132278 0.510384 O\n0.103574 0.867722 0.010384 O\n0.396426 0.367722 0.010384 O\n0.603574 0.632278 0.510384 O\n0.770475 0.358803 0.526043 O\n0.229525 0.641197 0.026043 O\n0.270475 0.141197 0.026043 O\n0.729525 0.858803 0.526043 O\n0.136218 0.314285 0.534799 O\n0.863782 0.685715 0.034799 O\n0.636218 0.185715 0.034799 O\n0.363782 0.814285 0.534799 O\n0.254987 0.077565 0.560275 O\n0.745013 0.922435 0.060275 O\n0.754987 0.422435 0.060275 O\n0.245013 0.577565 0.560275 O\n0.406439 0.288152 0.596732 O\n0.593561 0.711848 0.096732 O\n0.906439 0.211848 0.096732 O\n0.093561 0.788152 0.596732 O\n0.742180 0.188954 0.648334 O\n0.257820 0.811046 0.148334 O\n0.242180 0.311046 0.148334 O\n0.757820 0.688954 0.648334 O\n0.906999 0.989606 0.613222 O\n0.093001 0.010394 0.113222 O\n0.406999 0.510394 0.113222 O\n0.593001 0.489606 0.613222 O\n0.598280 0.952573 0.659286 O\n0.401720 0.047427 0.159286 O\n0.098280 0.547427 0.159286 O\n0.901720 0.452573 0.659286 O\n0.371027 0.142868 0.689358 O\n0.628973 0.857132 0.189358 O\n0.871027 0.357132 0.189358 O\n0.128973 0.642868 0.689358 O\n0.265248 0.907846 0.700380 O\n0.734752 0.092154 0.200380 O\n0.765248 0.592154 0.200380 O\n0.234752 0.407846 0.700380 O\n0.887613 0.028743 0.746688 O\n0.112387 0.971257 0.246688 O\n0.387613 0.471257 0.246688 O\n0.612387 0.528743 0.746688 O\n0.793554 0.270966 0.757363 O\n0.206446 0.729034 0.257363 O\n0.293554 0.229034 0.257363 O\n0.706446 0.770966 0.757363 O\n0.101364 0.178971 0.801109 O\n0.898636 0.821029 0.301109 O\n0.601364 0.321029 0.301109 O\n0.398636 0.678971 0.801109 O\n0.441125 0.276969 0.794535 O\n0.558875 0.723031 0.294535 O\n0.941125 0.223031 0.294535 O\n0.058875 0.776969 0.794535 O\n0.247078 0.291964 0.889227 O\n0.752922 0.708036 0.389227 O\n0.747078 0.208036 0.389227 O\n0.252922 0.791964 0.889227 O\n0.268275 0.978150 0.441787 O\n0.731725 0.021850 0.941787 O\n0.768275 0.521850 0.941787 O\n0.231725 0.478150 0.441787 O\n0.480387 0.926213 0.355186 O\n0.519613 0.073787 0.855186 O\n0.980387 0.573787 0.855186 O\n0.019613 0.426213 0.355186 O\n0.288082 0.132495 0.361096 O\n0.711918 0.867505 0.861096 O\n0.788082 0.367505 0.861096 O\n0.211918 0.632495 0.361096 O\n0.886447 0.958121 0.418496 O\n0.113553 0.041879 0.918496 O\n0.386447 0.541879 0.918496 O\n0.613553 0.458121 0.418496 O\n0.033054 0.732606 0.463416 O\n0.966946 0.267394 0.963416 O\n0.533054 0.767394 0.963416 O\n0.466946 0.232606 0.463416 O\n",
"nsites": 140,
"nelements": 4,
"elements": [
"Nd",
"H",
"Se",
"O"
],
"chemical_system": "H-Nd-O-Se",
"density": 4.032517018210599,
"density_atomic": 0.07281739324928303,
"volume": 1922.617574632534,
"volume_molar": 8.270195472919232,
"formula_full": "Nd8 H24 Se28 O80",
"formula_reduced": "Nd2H6Se7O20",
"formula_anonymous": "A2B6C7D20",
"energy": -844.3428281700001,
"energy_per_atom": -6.031020201214286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -789.38282817,
"band_gap": 3.5475000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0304711,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:01.483000Z",
"spacegroup": 33
},
{
"id": "mp-978950",
"created_at": "2022-09-04T14:40:54.017720Z",
"structure_string": "Sm2 Zn1 In1\n1.0\n0.000000 3.763905 3.763905\n3.763905 0.000000 3.763905\n3.763905 3.763905 0.000000\nSm Zn In\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Sm\n0.750000 0.750000 0.750000 Sm\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 In\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"Zn",
"In"
],
"chemical_system": "In-Sm-Zn",
"density": 7.488595311166114,
"density_atomic": 0.03750714741882413,
"volume": 106.64634010509887,
"volume_molar": 16.055981791293465,
"formula_full": "Sm2 Zn1 In1",
"formula_reduced": "Sm2ZnIn",
"formula_anonymous": "ABC2",
"energy": -15.03811731,
"energy_per_atom": -3.7595293275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.03811731,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007803,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.114000Z",
"spacegroup": 225
}
]
}