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{
"id": "mp-1215246",
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"structure_string": "Zr4 Ti4 Rh4\n1.0\n-2.522196 -4.655237 0.000000\n-2.770040 4.798394 0.000000\n0.000000 0.000000 -8.555935\nZr Ti Rh\n4 4 4\ndirect\n0.656936 0.328478 0.566173 Zr\n0.329043 0.664512 0.451448 Zr\n0.329043 0.664512 0.048552 Zr\n0.656936 0.328478 0.933827 Zr\n0.688826 0.844387 0.750000 Ti\n0.826230 0.652135 0.250000 Ti\n0.826141 0.174052 0.250000 Ti\n0.331149 0.165543 0.250000 Ti\n0.988410 0.994233 0.491726 Rh\n0.988410 0.994233 0.008274 Rh\n0.189440 0.350080 0.750000 Rh\n0.189436 0.839355 0.750000 Rh\n",
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{
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{
"id": "mp-1215240",
"created_at": "2022-09-04T14:47:46.885192Z",
"structure_string": "Zr4 Ti4 Pd4\n1.0\n-2.629860 -4.681399 0.000000\n-2.741298 4.745630 0.000000\n0.000000 0.000000 -8.698884\nZr Ti Pd\n4 4 4\ndirect\n0.649619 0.324797 0.563460 Zr\n0.321644 0.660822 0.440516 Zr\n0.321644 0.660822 0.059484 Zr\n0.649619 0.324797 0.936540 Zr\n0.693764 0.846873 0.750000 Ti\n0.820996 0.652410 0.250000 Ti\n0.820951 0.168557 0.250000 Ti\n0.345969 0.172976 0.250000 Ti\n0.988904 0.994489 0.495850 Pd\n0.988904 0.994489 0.004150 Pd\n0.198972 0.356280 0.750000 Pd\n0.199015 0.842688 0.750000 Pd\n",
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"formula_full": "Zr4 Ti4 Pd4",
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{
"id": "mp-753891",
"created_at": "2022-09-04T14:40:14.586358Z",
"structure_string": "Zr4 Ti4 O16\n1.0\n4.853019 0.000000 0.000000\n-0.009276 5.664431 0.000000\n-0.307473 -0.059852 10.185907\nZr Ti O\n4 4 16\ndirect\n0.004078 0.699589 0.873629 Zr\n0.992005 0.299980 0.117960 Zr\n0.998358 0.694313 0.376723 Zr\n0.491574 0.187499 0.382821 Zr\n0.999480 0.308492 0.630396 Ti\n0.499967 0.178508 0.869607 Ti\n0.501264 0.823036 0.123689 Ti\n0.503156 0.809606 0.627087 Ti\n0.234757 0.615940 0.044284 O\n0.249394 0.606281 0.545839 O\n0.210688 0.399387 0.288866 O\n0.232359 0.377763 0.789343 O\n0.307255 0.889105 0.783799 O\n0.269049 0.899370 0.274324 O\n0.244623 0.102784 0.544615 O\n0.285432 0.106853 0.023613 O\n0.701027 0.885114 0.471257 O\n0.728825 0.904580 0.972027 O\n0.743964 0.115689 0.714542 O\n0.724848 0.094453 0.219046 O\n0.745802 0.608186 0.206096 O\n0.796462 0.387708 0.469984 O\n0.760461 0.392076 0.948356 O\n0.775172 0.613685 0.702098 O\n",
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"formula_full": "Zr4 Ti4 O16",
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{
"id": "mp-1215337",
"created_at": "2022-09-04T14:43:12.296070Z",
"structure_string": "Zr4 Ti4 Ni4\n1.0\n-2.588957 -4.526273 0.000000\n-5.230799 0.030394 0.000000\n0.000000 0.000000 -8.410774\nZr Ti Ni\n4 4 4\ndirect\n0.322058 0.321344 0.569477 Zr\n0.654722 0.655319 0.458008 Zr\n0.654722 0.655319 0.041992 Zr\n0.322058 0.321344 0.930523 Zr\n0.860769 0.860618 0.750000 Ti\n0.157242 0.661733 0.250000 Ti\n0.662416 0.156115 0.250000 Ti\n0.167666 0.169869 0.250000 Ti\n0.000705 0.000914 0.501229 Ni\n0.000705 0.000914 0.998771 Ni\n0.841060 0.355375 0.750000 Ni\n0.355878 0.841135 0.750000 Ni\n",
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"volume": 199.7955228242597,
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"formula_full": "Zr4 Ti4 Ni4",
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{
"id": "mp-1197943",
"created_at": "2022-09-04T14:47:16.027656Z",
"structure_string": "Zr4 Ti4 Cu4 O20\n1.0\n3.619457 0.000000 0.000000\n0.000000 6.797504 0.000000\n0.000000 0.000000 14.829893\nZr Ti Cu O\n4 4 4 20\ndirect\n0.924321 0.837695 0.904205 Zr\n0.575679 0.162305 0.404205 Zr\n0.424321 0.662305 0.095795 Zr\n0.075679 0.337695 0.595795 Zr\n0.408498 0.145835 0.075096 Ti\n0.091502 0.854165 0.575096 Ti\n0.908498 0.354165 0.924904 Ti\n0.591502 0.645835 0.424904 Ti\n0.500849 0.099178 0.754128 Cu\n0.999151 0.900822 0.254128 Cu\n0.000849 0.400822 0.245872 Cu\n0.499151 0.599178 0.745872 Cu\n0.429922 0.844813 0.809128 O\n0.070078 0.155187 0.309128 O\n0.929922 0.655187 0.190872 O\n0.570078 0.344813 0.690872 O\n0.888989 0.135219 0.850857 O\n0.611011 0.864781 0.350857 O\n0.388989 0.364781 0.149143 O\n0.111011 0.635219 0.649143 O\n0.422617 0.882027 0.982940 O\n0.077383 0.117973 0.482940 O\n0.922617 0.617973 0.017060 O\n0.577383 0.382027 0.517060 O\n0.908918 0.147645 0.036444 O\n0.591082 0.852355 0.536444 O\n0.408918 0.352355 0.963556 O\n0.091082 0.647645 0.463556 O\n0.391100 0.939911 0.158759 O\n0.108900 0.060089 0.658759 O\n0.891100 0.560089 0.841241 O\n0.608900 0.439911 0.341241 O\n",
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{
"id": "mp-1215270",
"created_at": "2022-09-04T14:43:59.121113Z",
"structure_string": "Zr4 Ti4 Au4\n1.0\n2.798637 -4.703050 0.000000\n2.798637 4.703050 0.000000\n0.000000 0.000000 8.764112\nZr Ti Au\n4 4 4\ndirect\n0.677026 0.322974 0.312304 Zr\n0.337464 0.662536 0.183036 Zr\n0.337464 0.662536 0.816964 Zr\n0.677026 0.322974 0.687696 Zr\n0.159082 0.840918 0.500000 Ti\n0.346477 0.173050 0.000000 Ti\n0.826950 0.653523 0.000000 Ti\n0.819695 0.180305 0.000000 Ti\n0.006167 0.993833 0.243002 Au\n0.006167 0.993833 0.756998 Au\n0.645714 0.839209 0.500000 Au\n0.160791 0.354286 0.500000 Au\n",
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{
"id": "mp-1215653",
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"structure_string": "Zr4 Ti1 Pb5 O15\n1.0\n2.967114 3.022838 0.000000\n-2.967114 3.022838 0.000000\n0.000000 0.328310 20.780806\nZr Ti Pb O\n4 1 5 15\ndirect\n0.471228 0.471228 0.890509 Zr\n0.469889 0.469889 0.498087 Zr\n0.472578 0.472578 0.295103 Zr\n0.472887 0.472887 0.093214 Zr\n0.494215 0.494215 0.694012 Ti\n0.025462 0.025462 0.001803 Pb\n0.028711 0.028711 0.796873 Pb\n0.024705 0.024705 0.609540 Pb\n0.025573 0.025573 0.405426 Pb\n0.025378 0.025378 0.203649 Pb\n0.956045 0.420258 0.883186 O\n0.932546 0.425679 0.689478 O\n0.954979 0.420057 0.489585 O\n0.956664 0.420044 0.287548 O\n0.957076 0.420215 0.086179 O\n0.428514 0.428514 0.989012 O\n0.426034 0.426034 0.783389 O\n0.422280 0.422280 0.598130 O\n0.427430 0.427430 0.393622 O\n0.426630 0.426630 0.191407 O\n0.420258 0.956045 0.883186 O\n0.425679 0.932546 0.689478 O\n0.420057 0.954979 0.489585 O\n0.420044 0.956664 0.287548 O\n0.420215 0.957076 0.086179 O\n",
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{
"id": "mp-1202980",
"created_at": "2022-09-04T14:48:24.153816Z",
"structure_string": "Zr4 Te8 Cl4 O22\n1.0\n7.932985 0.000000 0.000000\n-1.314638 9.617299 0.000000\n-3.314519 -4.380739 9.004527\nZr Te Cl O\n4 8 4 22\ndirect\n0.624526 0.889761 0.891345 Zr\n0.375474 0.110239 0.108655 Zr\n0.886750 0.611197 0.619199 Zr\n0.113250 0.388803 0.380801 Zr\n0.261859 0.510072 0.794240 Te\n0.738141 0.489928 0.205760 Te\n0.992725 0.738502 0.999895 Te\n0.007275 0.261498 0.000105 Te\n0.789509 0.979982 0.264509 Te\n0.210491 0.020018 0.735491 Te\n0.475884 0.760582 0.469172 Te\n0.524116 0.239418 0.530828 Te\n0.102608 0.880461 0.370404 Cl\n0.897392 0.119539 0.629596 Cl\n0.633708 0.391136 0.892924 Cl\n0.366292 0.608864 0.107076 Cl\n0.505300 0.857854 0.669844 O\n0.494700 0.142146 0.330156 O\n0.672505 0.669003 0.488379 O\n0.327495 0.330997 0.511621 O\n0.590552 0.994392 0.108076 O\n0.409448 0.005608 0.891924 O\n0.826408 0.866547 0.081545 O\n0.173592 0.133453 0.918455 O\n0.072559 0.612785 0.831201 O\n0.927441 0.387215 0.168799 O\n0.819327 0.743814 0.823730 O\n0.180673 0.256186 0.176270 O\n0.111469 0.495345 0.600827 O\n0.888531 0.504655 0.399173 O\n0.287784 0.583649 0.411547 O\n0.712216 0.416351 0.588453 O\n0.447201 0.679635 0.840032 O\n0.552799 0.320365 0.159968 O\n0.179142 0.916439 0.060344 O\n0.820858 0.083561 0.939656 O\n0.938008 0.175452 0.326096 O\n0.061992 0.824548 0.673904 O\n",
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{
"id": "mp-1202377",
"created_at": "2022-09-04T14:40:08.429708Z",
"structure_string": "Zr4 Te8 Br4 O22\n1.0\n7.965335 0.000000 0.000000\n-1.453260 9.788696 0.000000\n-3.235805 -4.774300 9.162573\nZr Te Br O\n4 8 4 22\ndirect\n0.887988 0.111230 0.619242 Zr\n0.112012 0.888770 0.380758 Zr\n0.624085 0.389611 0.892132 Zr\n0.375915 0.610389 0.107868 Zr\n0.254745 0.010650 0.786138 Te\n0.745255 0.989350 0.213862 Te\n0.485200 0.259844 0.479960 Te\n0.514800 0.740156 0.520040 Te\n0.781117 0.481681 0.256331 Te\n0.218883 0.518319 0.743669 Te\n0.986074 0.240501 0.991997 Te\n0.013926 0.759499 0.008003 Te\n0.098419 0.374412 0.365070 Br\n0.901581 0.625588 0.634930 Br\n0.633501 0.885930 0.891808 Br\n0.366499 0.114070 0.108192 Br\n0.513578 0.359761 0.677133 O\n0.486422 0.640239 0.322867 O\n0.682020 0.173642 0.497645 O\n0.317980 0.826358 0.502355 O\n0.067895 0.111813 0.825487 O\n0.932105 0.888187 0.174513 O\n0.584673 0.492327 0.104247 O\n0.415327 0.507673 0.895753 O\n0.818476 0.364936 0.076633 O\n0.181524 0.635064 0.923367 O\n0.817072 0.244021 0.821223 O\n0.182928 0.755979 0.178777 O\n0.105505 0.990538 0.596523 O\n0.894495 0.009462 0.403477 O\n0.930695 0.676578 0.318371 O\n0.069305 0.323422 0.681629 O\n0.705401 0.917293 0.580617 O\n0.294599 0.082707 0.419383 O\n0.172691 0.418496 0.052829 O\n0.827309 0.581504 0.947171 O\n0.441726 0.179467 0.831894 O\n0.558274 0.820533 0.168106 O\n",
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"volume_molar": 11.321752075837274,
"formula_full": "Zr4 Te8 Br4 O22",
"formula_reduced": "Zr2Te4Br2O11",
"formula_anonymous": "A2B2C4D11",
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"energy_per_atom": -6.762734548684211,
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"updated_at": "2021-11-28T01:34:49.284000Z",
"spacegroup": 2
},
{
"id": "mp-1215634",
"created_at": "2022-09-04T14:46:30.883564Z",
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"elements": [
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],
"chemical_system": "Te-Zr",
"density": 6.5299937681857925,
"density_atomic": 0.03478521078139806,
"volume": 287.4784937438889,
"volume_molar": 17.312359547984787,
"formula_full": "Zr4 Te6",
"formula_reduced": "Zr2Te3",
"formula_anonymous": "A2B3",
"energy": -64.5940342,
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"energy_uncorrected": -62.0620342,
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"updated_at": "2021-11-28T01:37:42.423000Z",
"spacegroup": 148
},
{
"id": "mp-568865",
"created_at": "2022-09-04T14:40:16.616020Z",
"structure_string": "Zr4 Te4\n1.0\n3.803978 0.000000 0.000000\n0.000000 7.009676 0.000000\n0.000000 0.000000 7.450959\nZr Te\n4 4\ndirect\n0.750000 0.310854 0.991738 Zr\n0.750000 0.189146 0.491738 Zr\n0.250000 0.689146 0.008262 Zr\n0.250000 0.810854 0.508262 Zr\n0.250000 0.426704 0.709027 Te\n0.750000 0.573296 0.290973 Te\n0.250000 0.073296 0.209027 Te\n0.750000 0.926704 0.790973 Te\n",
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"elements": [
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],
"chemical_system": "Te-Zr",
"density": 7.31570065291428,
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"volume": 198.67723842140978,
"volume_molar": 14.955778694772624,
"formula_full": "Zr4 Te4",
"formula_reduced": "ZrTe",
"formula_anonymous": "AB",
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"updated_at": "2021-11-28T01:34:57.537000Z",
"spacegroup": 62
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]
}