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{
"id": "mp-1119",
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"structure_string": "Nd4 Te10\n1.0\n2.218276 -22.934694 0.000000\n2.218276 22.934694 0.000000\n0.000000 0.000000 4.440388\nNd Te\n4 10\ndirect\n0.694038 0.305962 0.250000 Nd\n0.305962 0.694038 0.750000 Nd\n0.898470 0.101530 0.250000 Nd\n0.101530 0.898470 0.750000 Nd\n0.622871 0.377129 0.250000 Te\n0.377129 0.622871 0.750000 Te\n0.825484 0.174516 0.250000 Te\n0.174516 0.825484 0.750000 Te\n0.953627 0.046373 0.750000 Te\n0.046373 0.953627 0.250000 Te\n0.546382 0.453618 0.750000 Te\n0.453618 0.546382 0.250000 Te\n0.749983 0.250017 0.750000 Te\n0.250017 0.749983 0.250000 Te\n",
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{
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"structure_string": "Cs12 Re8 N20\n1.0\n-7.053678 7.053678 4.911091\n7.053678 -7.053678 4.911091\n7.053678 7.053678 -4.911091\nCs Re N\n12 8 20\ndirect\n0.849592 0.548912 0.842057 Cs\n0.706855 0.007535 0.157943 Cs\n0.798912 0.456855 0.199320 Cs\n0.257535 0.599592 0.800680 Cs\n0.511846 0.693810 0.331052 Cs\n0.362759 0.180794 0.668948 Cs\n0.943810 0.112759 0.681965 Cs\n0.430794 0.261846 0.318035 Cs\n0.986036 0.986036 0.000000 Cs\n0.236036 0.736036 0.500000 Cs\n0.728602 0.228602 0.500000 Cs\n0.478602 0.478602 0.000000 Cs\n0.617613 0.043928 0.819165 Re\n0.224763 0.798448 0.180835 Re\n0.293928 0.974763 0.926316 Re\n0.048448 0.367613 0.073684 Re\n0.935359 0.760927 0.596350 Re\n0.164577 0.339009 0.403650 Re\n0.010927 0.914577 0.325569 Re\n0.589009 0.685359 0.674431 Re\n0.627666 0.152607 0.718385 N\n0.434222 0.909281 0.281615 N\n0.402607 0.184222 0.024942 N\n0.159281 0.377666 0.975058 N\n0.804719 0.785414 0.206770 N\n0.578645 0.597949 0.793230 N\n0.035414 0.328645 0.480695 N\n0.847949 0.554719 0.519305 N\n0.821081 0.191580 0.980092 N\n0.211488 0.840988 0.019908 N\n0.441580 0.961488 0.870500 N\n0.090988 0.571081 0.129500 N\n0.008946 0.876590 0.488503 N\n0.388087 0.520443 0.511497 N\n0.126590 0.138087 0.367644 N\n0.770443 0.758946 0.632356 N\n0.116546 0.881666 0.763968 N\n0.117698 0.352578 0.236032 N\n0.131666 0.867698 0.265120 N\n0.602578 0.866546 0.734880 N\n",
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{
"id": "mp-1118911",
"created_at": "2022-09-04T14:47:00.944130Z",
"structure_string": "Cs20 Ru20 N40\n1.0\n13.745536 0.000000 0.000000\n-0.000000 13.745536 0.000000\n0.000000 0.000000 8.529933\nCs Ru N\n20 20 40\ndirect\n0.100848 0.301958 0.732086 Cs\n0.899152 0.698042 0.732086 Cs\n0.801958 0.899152 0.982086 Cs\n0.198042 0.100848 0.982086 Cs\n0.100742 0.801325 0.487414 Cs\n0.899258 0.198675 0.487414 Cs\n0.301325 0.899258 0.737414 Cs\n0.698675 0.100742 0.737414 Cs\n0.000000 0.500000 0.985441 Cs\n0.000000 -0.000000 0.235441 Cs\n0.600848 0.801958 0.232086 Cs\n0.399152 0.198042 0.232086 Cs\n0.301958 0.399152 0.482086 Cs\n0.698042 0.600848 0.482086 Cs\n0.600742 0.301325 0.987414 Cs\n0.399258 0.698675 0.987414 Cs\n0.801325 0.399258 0.237414 Cs\n0.198675 0.600742 0.237414 Cs\n0.500000 -0.000000 0.485441 Cs\n0.500000 0.500000 0.735441 Cs\n0.000000 -0.000000 0.734695 Ru\n0.000000 0.500000 0.484695 Ru\n0.200264 0.099681 0.485633 Ru\n0.799736 0.900319 0.485633 Ru\n0.099681 0.299736 0.235633 Ru\n0.900319 0.700264 0.235633 Ru\n0.900209 0.200090 0.984154 Ru\n0.099791 0.799910 0.984154 Ru\n0.700090 0.099791 0.234154 Ru\n0.299910 0.900209 0.234154 Ru\n0.500000 0.500000 0.234695 Ru\n0.500000 -0.000000 0.984695 Ru\n0.700264 0.599681 0.985633 Ru\n0.299736 0.400319 0.985633 Ru\n0.599681 0.799736 0.735633 Ru\n0.400319 0.200264 0.735633 Ru\n0.400209 0.700090 0.484154 Ru\n0.599791 0.299910 0.484154 Ru\n0.200090 0.599791 0.734154 Ru\n0.799910 0.400209 0.734154 Ru\n0.100743 0.048778 0.609938 N\n0.899257 0.951222 0.609938 N\n0.048778 0.399257 0.359938 N\n0.951222 0.600743 0.359938 N\n0.600663 0.049139 0.109593 N\n0.399337 0.950861 0.109593 N\n0.049139 0.899337 0.859593 N\n0.950861 0.100663 0.859593 N\n0.299874 0.150274 0.611276 N\n0.700126 0.849726 0.611276 N\n0.150274 0.200126 0.361276 N\n0.849726 0.799874 0.361276 N\n0.799770 0.150329 0.108686 N\n0.200230 0.849671 0.108686 N\n0.150329 0.700230 0.858686 N\n0.849671 0.299770 0.858686 N\n0.000044 0.249745 0.109702 N\n0.999956 0.750255 0.109702 N\n0.749745 0.999956 0.359702 N\n0.250255 0.000044 0.359702 N\n0.600743 0.548778 0.109938 N\n0.399257 0.451222 0.109938 N\n0.548778 0.899257 0.859938 N\n0.451222 0.100743 0.859938 N\n0.100663 0.549139 0.609593 N\n0.899337 0.450861 0.609593 N\n0.549139 0.399337 0.359593 N\n0.450861 0.600663 0.359593 N\n0.799874 0.650274 0.111276 N\n0.200126 0.349726 0.111276 N\n0.650274 0.700126 0.861276 N\n0.349726 0.299874 0.861276 N\n0.299770 0.650329 0.608686 N\n0.700230 0.349671 0.608686 N\n0.650329 0.200230 0.358686 N\n0.349671 0.799770 0.358686 N\n0.500044 0.749745 0.609702 N\n0.499956 0.250255 0.609702 N\n0.249745 0.499956 0.859702 N\n0.750255 0.500044 0.859702 N\n",
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"volume": 1611.6434932159198,
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"formula_full": "Cs20 Ru20 N40",
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{
"id": "mp-11189",
"created_at": "2022-09-04T14:43:37.815458Z",
"structure_string": "Li8 Mg4 Si4 O16\n1.0\n10.802128 0.000000 0.000000\n0.000000 5.070572 0.000000\n0.000000 5.020933 6.358908\nLi Mg Si O\n8 4 4 16\ndirect\n0.837922 0.688983 0.004251 Li\n0.337922 0.311017 0.495749 Li\n0.162078 0.311017 0.995749 Li\n0.662078 0.688983 0.504251 Li\n0.926054 0.532886 0.763055 Li\n0.426054 0.467114 0.736945 Li\n0.073946 0.467114 0.236945 Li\n0.573946 0.532886 0.263055 Li\n0.835526 0.190527 0.501545 Mg\n0.164474 0.809473 0.498455 Mg\n0.664474 0.190527 0.001545 Mg\n0.335526 0.809473 0.998455 Mg\n0.087430 0.063394 0.747756 Si\n0.412570 0.063394 0.247756 Si\n0.912570 0.936606 0.252244 Si\n0.587430 0.936606 0.752244 Si\n0.161386 0.746686 0.959136 O\n0.838614 0.253314 0.040864 O\n0.338614 0.746686 0.459136 O\n0.591061 0.607395 0.755254 O\n0.661386 0.253314 0.540864 O\n0.840606 0.832524 0.466395 O\n0.340606 0.167476 0.033605 O\n0.159394 0.167476 0.533605 O\n0.443144 0.045303 0.748640 O\n0.091061 0.392605 0.744746 O\n0.408939 0.392605 0.244746 O\n0.908939 0.607395 0.255254 O\n0.056856 0.045303 0.248640 O\n0.943144 0.954697 0.751360 O\n0.556856 0.954697 0.251360 O\n0.659394 0.832524 0.966395 O\n",
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{
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"structure_string": "Sm3 Sb4 Pt7\n1.0\n2.152303 8.341983 0.000000\n-2.152303 8.341983 0.000000\n0.000000 6.647075 8.200981\nSm Sb Pt\n3 4 7\ndirect\n0.500000 0.500000 0.000000 Sm\n0.828289 0.828289 0.685285 Sm\n0.171711 0.171711 0.314715 Sm\n0.640517 0.640517 0.590637 Sb\n0.171390 0.171390 0.975263 Sb\n0.828610 0.828610 0.024737 Sb\n0.359483 0.359483 0.409363 Sb\n0.830836 0.830836 0.269053 Pt\n0.622780 0.622780 0.155840 Pt\n0.500000 0.500000 0.500000 Pt\n0.169164 0.169164 0.730947 Pt\n0.983078 0.983078 0.327339 Pt\n0.016922 0.016922 0.672661 Pt\n0.377220 0.377220 0.844160 Pt\n",
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{
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"structure_string": "Nd3 Sb4 Pt7\n1.0\n2.168164 8.372281 0.000000\n-2.168164 8.372281 0.000000\n0.000000 6.602352 8.219338\nNd Sb Pt\n3 4 7\ndirect\n0.500000 0.500000 0.000000 Nd\n0.828130 0.828130 0.684469 Nd\n0.171870 0.171870 0.315531 Nd\n0.639260 0.639260 0.591769 Sb\n0.172018 0.172018 0.974646 Sb\n0.827982 0.827982 0.025354 Sb\n0.360740 0.360740 0.408231 Sb\n0.829699 0.829699 0.271650 Pt\n0.622865 0.622865 0.154177 Pt\n0.500000 0.500000 0.500000 Pt\n0.170301 0.170301 0.728350 Pt\n0.984259 0.984259 0.322439 Pt\n0.015741 0.015741 0.677561 Pt\n0.377135 0.377135 0.845823 Pt\n",
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{
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{
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"structure_string": "Cs1 Mn2 P2\n1.0\n-1.911306 1.911306 7.398107\n1.911306 -1.911306 7.398107\n1.911306 1.911306 -7.398107\nCs Mn P\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Cs\n0.750000 0.250000 0.500000 Mn\n0.250000 0.750000 0.500000 Mn\n0.666589 0.666589 0.000000 P\n0.333411 0.333411 0.000000 P\n",
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{
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"structure_string": "Na2 C2\n1.0\n-2.088201 2.717201 3.188368\n2.088201 -2.717201 3.188368\n2.088201 2.717201 -3.188368\nNa C\n2 2\ndirect\n0.244975 0.244975 0.000000 Na\n0.755025 0.755025 0.000000 Na\n0.616293 0.000000 0.616293 C\n0.383707 0.000000 0.383707 C\n",
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{
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"structure_string": "Si4 Ni8\n1.0\n3.733962 0.000000 0.000000\n0.000000 4.982977 0.000000\n0.000000 0.000000 7.068000\nSi Ni\n4 8\ndirect\n0.250000 0.289214 0.614334 Si\n0.750000 0.710786 0.385666 Si\n0.250000 0.789214 0.885666 Si\n0.750000 0.210786 0.114334 Si\n0.250000 0.458234 0.294834 Ni\n0.750000 0.541766 0.705166 Ni\n0.250000 0.958234 0.205166 Ni\n0.750000 0.041766 0.794834 Ni\n0.250000 0.329511 0.940006 Ni\n0.750000 0.670489 0.059994 Ni\n0.250000 0.829511 0.559994 Ni\n0.750000 0.170489 0.440006 Ni\n",
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"nelements": 2,
"elements": [
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],
"chemical_system": "Ni-Si",
"density": 7.347406646865508,
"density_atomic": 0.09124854091880288,
"volume": 131.50895213412943,
"volume_molar": 6.599711841265248,
"formula_full": "Si4 Ni8",
"formula_reduced": "SiNi2",
"formula_anonymous": "AB2",
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"is_stable": null,
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"energy_uncorrected": -74.53587427,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:49.521000Z",
"spacegroup": 62
},
{
"id": "mp-11178",
"created_at": "2022-09-04T14:44:05.733696Z",
"structure_string": "Sr1 Ce1 N2\n1.0\n6.096318 -1.827785 0.000000\n6.096318 1.827785 0.000000\n5.548315 0.000000 3.118026\nSr Ce N\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.500000 0.500000 0.500000 Ce\n0.764578 0.764578 0.764578 N\n0.235422 0.235422 0.235422 N\n",
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"elements": [
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"Ce",
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],
"chemical_system": "Ce-N-Sr",
"density": 6.111689347396762,
"density_atomic": 0.05756487177547242,
"volume": 69.48682202579566,
"volume_molar": 10.461485580110246,
"formula_full": "Sr1 Ce1 N2",
"formula_reduced": "SrCeN2",
"formula_anonymous": "ABC2",
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"energy_uncorrected": -29.06121825,
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"total_magnetization": 2.06e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:33.957000Z",
"spacegroup": 166
},
{
"id": "mp-11176",
"created_at": "2022-09-04T14:40:06.600028Z",
"structure_string": "Ca3 Si4 Ir4\n1.0\n-3.738757 3.738757 3.738757\n3.738757 -3.738757 3.738757\n3.738757 3.738757 -3.738757\nCa Si Ir\n3 4 4\ndirect\n0.500000 0.000000 0.500000 Ca\n0.500000 0.500000 0.000000 Ca\n0.000000 0.500000 0.500000 Ca\n0.000000 0.365688 0.000000 Si\n0.634312 0.634312 0.634312 Si\n0.000000 0.000000 0.365688 Si\n0.365688 0.000000 0.000000 Si\n0.000000 0.720794 0.000000 Ir\n0.000000 0.000000 0.720794 Ir\n0.279206 0.279206 0.279206 Ir\n0.720794 0.000000 0.000000 Ir\n",
"nsites": 11,
"nelements": 3,
"elements": [
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"Si",
"Ir"
],
"chemical_system": "Ca-Ir-Si",
"density": 7.954887782339414,
"density_atomic": 0.05262001606578902,
"volume": 209.04592629251715,
"volume_molar": 11.444581758528393,
"formula_full": "Ca3 Si4 Ir4",
"formula_reduced": "Ca3(SiIr)4",
"formula_anonymous": "A3B4C4",
"energy": -72.72167756,
"energy_per_atom": -6.611061596363637,
"energy_above_hull": null,
"is_stable": null,
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"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0182091,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:46.503000Z",
"spacegroup": 217
}
]
}